<?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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="-5.6900"
                        y3="2.3140"
                        z3="-0.1852"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.0965"
                        y3="1.8039"
                        z3="-0.3838"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0852"
                        y3="-0.3264"
                        z3="-0.0117"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2508"
                        y3="-1.1638"
                        z3="-0.0148"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3592"
                        y3="-1.2448"
                        z3="-0.0759"/>
                  <atom elementType="C" id="a6" x3="0.1466" y3="0.7165" z3="1.1349"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3213"
                        y3="-2.2827"
                        z3="-1.0832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4535"
                        y3="-0.2214"
                        z3="-0.0610"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6432"
                        y3="-0.4183"
                        z3="-0.1592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.3880"
                        y3="-2.3408"
                        z3="0.9975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1391"
                        y3="0.1058"
                        z3="2.5313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5208"
                        y3="-3.2070"
                        z3="-0.8945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3190"
                        y3="-0.2032"
                        z3="1.0090"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6262"
                        y3="0.5741"
                        z3="-1.1710"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0805"
                        y3="-0.0025"
                        z3="-1.3960"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.3129"
                        y3="-0.1215"
                        z3="1.0058"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4165"
                        y3="0.6566"
                        z3="0.9668"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7236"
                        y3="1.4341"
                        z3="-1.2133"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.2517"
                        y3="0.7511"
                        z3="-1.4720"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4841"
                        y3="0.6323"
                        z3="0.9299"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.6189"
                        y3="1.4754"
                        z3="-0.1443"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.9536"
                        y3="1.0688"
                        z3="-0.3091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1031"
                        y3="0.2636"
                        z3="-0.9399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2993"
                        y3="-1.6938"
                        z3="0.9438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3183"
                        y3="-1.7873"
                        z3="-1.0304"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0137"
                        y3="1.3762"
                        z3="1.0269"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7122"
                        y3="1.3931"
                        z3="1.0546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3564"
                        y3="-1.8494"
                        z3="-2.0897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4369"
                        y3="-2.9227"
                        z3="-1.0548"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5104"
                        y3="-2.9906"
                        z3="0.9596"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.2534"
                        y3="-2.9937"
                        z3="0.8238"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.4817"
                        y3="-1.9921"
                        z3="2.0232"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2203"
                        y3="0.8649"
                        z3="3.2373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5247"
                        y3="-0.7524"
                        z3="2.6415"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.1341"
                        y3="-0.1555"
                        z3="2.8864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4665"
                        y3="-2.6739"
                        z3="-1.0297"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5156"
                        y3="-3.6594"
                        z3="0.1022"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.4894"
                        y3="-4.0157"
                        z3="-1.6320"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.1726"
                        y3="-0.8361"
                        z3="1.8786"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.9428"
                        y3="0.5489"
                        z3="-2.0136"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.5386"
                        y3="-0.2424"
                        z3="-2.3055"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.0007"
                        y3="-0.4592"
                        z3="1.9836"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1067"
                        y3="0.6791"
                        z3="1.8059"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.8768"
                        y3="2.0682"
                        z3="-2.0823"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.6063"
                        y3="1.0856"
                        z3="-2.4432"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.0299"
                        y3="0.8721"
                        z3="1.8385"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.2016"
                        y3="2.2120"
                        z3="0.6358"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.2723"
                        y3="2.0192"
                        z3="-1.3159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21213.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=000006827.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000006827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 47 22 48 4 5 6 23 7 8 24 9 10 25 11 26 27 12 28 29 13 14 15 16 30 31 32 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3609 0.9727 1.3609 0.9727 1.5768 1.5718 1.5512 1.1 1.5487 1.5286 1.0964 1.5293 1.5344 1.0987 1.5241 1.0949 1.0963 1.526 1.0964 1.092 1.3763 1.3765 1.3762 1.3762 1.0926 1.0979 1.0874 1.0972 1.0905 1.0883 1.094 1.0946 1.0949 1.3948 1.0854 1.3949 1.0852 1.3948 1.0855 1.3949 1.0806 1.395 1.0867 1.395 1.0866 1.395 1.0867 1.395 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">21 22 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 10 3 3 3 11 11 26 4 4 4 12 12 28 4 4 13 5 5 15 5 5 5 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 8 8 17 8 8 18 9 9 19 9 9 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">47 48 5 6 23 6 23 23 7 8 24 8 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">108.9023 108.9016 112.1092 113.083 107.2769 113.0133 105.4108 105.2174 115.0644 109.8336 107.0067 112.8765 104.59 106.8356 111.5287 113.8285 107.087 114.104 104.5248 104.8192 114.0574 111.3179 109.257 109.6154 108.0929 103.9642 112.8352 110.4416 111.6299 109.1312 106.1639 106.3449 118.6471 118.644 122.7089 118.6236 118.6227 122.7537 112.6724 109.2021 115.6227 105.8998 107.0159 105.7841 108.2962 114.2614 112.9951 106.2631 104.8116 109.5475 111.6569 111.0512 109.9697 108.5447 107.5452 107.9342 118.6478 122.0258 119.3263 118.6508 122.2555 119.0923 118.6237 121.8426 119.5334 118.6263 123.9209 117.4338 120.0053 119.2838 120.7109 119.9958 119.6673 120.3368 120.0092 119.2765 120.7143 120.0003 119.7002 120.2986 119.9874 120.0211 119.9914 119.9874 120.0259 119.9868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">47 47 48 48 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 24 24 24 3 3 7 7 24 24 3 3 10 10 25 25 3 3 3 9 9 9 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 8 8 39 39 8 8 40 40 9 9 41 41 9 9 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">21 21 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">17 18 19 20 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">0.0218 -179.9975 0.0188 179.9861 -46.9518 -175.6269 68.7602 -176.1372 55.1876 -60.4252 68.3087 -60.3665 -175.9793 176.4922 -52.6518 62.7062 -54.286 76.57 -168.072 60.101 -169.0431 -53.685 63.4864 -171.843 -57.5925 -65.2344 59.4362 173.6866 -179.7378 -55.0672 59.1832 170.3578 -67.2 50.8913 -62.495 59.9472 178.0385 53.2682 175.7104 -66.1983 -115.9786 64.0171 114.1563 -65.848 -0.2574 179.7383 -85.9219 94.0767 143.3642 -36.6372 29.45 -150.5514 57.1519 174.5314 -66.3584 -173.2737 -55.8942 63.216 -59.5341 57.8454 176.9556 -157.3065 -39.106 87.0474 77.1195 -164.68 -38.5266 -35.583 82.6175 -151.2291 64.3579 -56.941 -176.3415 -58.8156 179.8855 60.485 -173.0627 65.6384 -53.7622 -179.9935 -0.06 0.011 179.9445 -179.9992 0.4293 -0.0037 -179.5752 -179.9885 0.2046 0.013 -179.7939 179.9968 1.6285 -0.0047 -178.3729 -0.0125 179.9785 -179.9478 0.0432 -0.0021 -179.8966 179.5832 -0.3113 -0.0196 -179.9563 179.7919 -0.1448 0.003 -179.662 178.4774 -1.1876 179.9879 0.0071 -0.003 -179.9838 -179.9805 0.0003 -0.0867 179.8941 179.9857 0.0184 -0.0785 179.9541 -179.9773 -0.01 -0.3142 179.6531</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">272</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 14851 LenP2D= 46951.</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= 272 RedAO= T EigKep= 5.44D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 14 out of a maximum of 272</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="138">0.00045 0.00180 0.00267 0.00317 0.00357 0.00422 0.00452 0.00662 0.01025 0.01563 0.01585 0.02154 0.02155 0.02156 0.02157 0.02158 0.02159 0.02165 0.02166 0.02208 0.02208 0.02208 0.02209 0.02273 0.02276 0.02295 0.02305 0.02380 0.02387 0.03163 0.03213 0.03465 0.04234 0.04575 0.04755 0.04786 0.04826 0.04963 0.05208 0.05278 0.05500 0.05511 0.05554 0.05579 0.05616 0.05666 0.06064 0.06164 0.08494 0.09360 0.12441 0.12883 0.15148 0.15635 0.15933 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16015 0.16043 0.16060 0.16083 0.16159 0.16611 0.18051 0.18343 0.18831 0.19662 0.20836 0.21298 0.21995 0.22128 0.22322 0.22974 0.23908 0.24071 0.24424 0.24767 0.24990 0.25259 0.25512 0.25871 0.27248 0.28220 0.28713 0.29402 0.29833 0.29881 0.30462 0.30995 0.33435 0.33782 0.33931 0.33942 0.34052 0.34113 0.34221 0.34245 0.34275 0.34369 0.34480 0.34530 0.34742 0.34963 0.35080 0.35105 0.35195 0.35197 0.35205 0.35249 0.35338 0.35370 0.35893 0.36335 0.38612 0.42432 0.42462 0.43137 0.43539 0.45352 0.46117 0.46424 0.46491 0.48476 0.48783 0.49343 0.50720 0.52733 0.52763 0.52802 0.52833</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.34682943D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00164298 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000072 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="262">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 R49 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000044 0.000010 0.007795 0.001643</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">-9.081925e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">21 47 22 48 4 5 6 23 7 8 24 9 10 25 11 26 27 12 28 29 13 14 15 16 30 31 32 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4086 0.9893 1.4088 0.9892 1.573 1.5825 1.561 1.1142 1.5609 1.533 1.1094 1.5341 1.5491 1.1099 1.5471 1.1064 1.1069 1.5441 1.1097 1.1061 1.4155 1.4222 1.4187 1.4202 1.1047 1.1055 1.1021 1.106 1.1049 1.1037 1.104 1.1071 1.1056 1.4137 1.097 1.408 1.0968 1.4117 1.0976 1.4097 1.0953 1.414 1.0982 1.4142 1.0943 1.4154 1.0983 1.4124 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">21 22 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 10 3 3 3 11 11 26 4 4 4 12 12 28 4 4 13 5 5 15 5 5 5 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 8 8 17 8 8 18 9 9 19 9 9 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">47 48 5 6 23 6 23 23 7 8 24 8 24 24 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 14 14 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">110.7143 110.6906 113.0855 112.5009 106.1219 115.1798 104.1606 104.5875 112.5861 111.3132 108.1987 110.1445 107.0487 107.2965 110.8258 115.3244 105.2029 113.0938 105.5128 105.9347 118.2909 108.1303 107.1082 108.7743 107.8459 106.0433 113.6743 109.0486 109.5453 109.5152 108.4254 106.3754 121.2093 121.2506 117.5263 119.3608 123.2346 117.3961 111.0575 110.0546 113.125 107.6163 107.0776 107.684 109.7426 112.0091 112.502 107.2389 107.1695 107.9264 111.5006 110.9163 110.8567 107.646 108.0349 107.7289 121.7232 119.3039 118.9721 121.7159 119.6715 118.6126 121.8265 119.2538 118.9174 121.7367 119.8175 118.4451 119.4325 120.1106 120.4569 119.538 121.5862 118.8758 119.4014 120.159 120.438 119.6168 121.4451 118.938 123.0792 116.857 120.0636 122.9668 117.0107 120.0215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">47 47 48 48 5 5 5 6 6 6 23 23 23 4 4 4 6 6 6 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 8 8 8 24 24 24 3 3 7 7 24 24 3 3 10 10 25 25 3 3 3 9 9 9 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 8 8 39 39 8 8 40 40 9 9 41 41 9 9 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">21 21 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">17 18 19 20 7 8 24 7 8 24 7 8 24 9 10 25 9 10 25 9 10 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 14 13 14 13 14 15 16 15 16 15 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">0.268 -179.8549 0.4312 -179.9274 -51.6269 -175.8676 66.4731 175.7503 51.5096 -66.1497 61.9529 -62.2878 -179.947 176.1101 -53.7786 62.5386 -52.5836 77.5276 -166.1552 61.3478 -168.541 -52.2238 58.9643 -176.9225 -63.0283 -72.6202 51.4931 165.3873 173.6964 -62.1903 51.7038 177.8036 -59.6988 56.3462 -57.3137 65.1839 -178.7711 59.0289 -178.4735 -62.4285 -120.4188 60.9626 113.9725 -64.6462 -2.2149 179.1664 -79.7204 99.1904 149.002 -32.0872 33.6551 -147.4341 57.869 176.9327 -62.5683 -173.1269 -54.0632 66.4358 -58.0322 61.0315 -178.4695 -172.106 -53.1144 68.6747 64.0999 -176.9085 -55.1194 -50.4879 68.5036 -169.7073 62.2049 -57.7516 -177.3862 -60.0352 -179.9918 60.3737 -175.7155 64.3279 -55.3067 -178.8818 0.7913 -0.2135 179.4596 178.9208 -1.0459 0.2531 -179.7136 178.7025 -1.8554 -0.2714 179.1707 -178.7758 1.5192 0.155 -179.5499 0.023 179.9548 -179.6513 0.2805 -0.1008 179.9284 179.8663 -0.1045 0.1096 179.6556 -179.3343 0.2117 0.1215 -179.8376 179.8304 -0.1287 -179.9892 0.1375 0.0792 -179.7941 -179.9803 -0.0993 -0.0087 179.8723 179.8079 0.1769 0.2632 -179.3678 -179.9423 -0.2899 0.0178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.6900"
                                 y3="2.3140"
                                 z3="-0.1852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.0965"
                                 y3="1.8039"
                                 z3="-0.3838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0852"
                                 y3="-0.3264"
                                 z3="-0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2508"
                                 y3="-1.1638"
                                 z3="-0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3592"
                                 y3="-1.2448"
                                 z3="-0.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.1466" y3="0.7165" z3="1.1349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3213"
                                 y3="-2.2827"
                                 z3="-1.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4535"
                                 y3="-0.2214"
                                 z3="-0.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6432"
                                 y3="-0.4183"
                                 z3="-0.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3880"
                                 y3="-2.3408"
                                 z3="0.9975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1391"
                                 y3="0.1058"
                                 z3="2.5313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5208"
                                 y3="-3.2070"
                                 z3="-0.8945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.3190"
                                 y3="-0.2032"
                                 z3="1.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6262"
                                 y3="0.5741"
                                 z3="-1.1710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0805"
                                 y3="-0.0025"
                                 z3="-1.3960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.3129"
                                 y3="-0.1215"
                                 z3="1.0058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4165"
                                 y3="0.6566"
                                 z3="0.9668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.7236"
                                 y3="1.4341"
                                 z3="-1.2133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.2517"
                                 y3="0.7511"
                                 z3="-1.4720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4841"
                                 y3="0.6323"
                                 z3="0.9299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.6189"
                                 y3="1.4754"
                                 z3="-0.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.9536"
                                 y3="1.0688"
                                 z3="-0.3091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1031"
                                 y3="0.2636"
                                 z3="-0.9399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.2993"
                                 y3="-1.6938"
                                 z3="0.9438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3183"
                                 y3="-1.7873"
                                 z3="-1.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0137"
                                 y3="1.3762"
                                 z3="1.0269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.7122"
                                 y3="1.3931"
                                 z3="1.0546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.3564"
                                 y3="-1.8494"
                                 z3="-2.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4369"
                                 y3="-2.9227"
                                 z3="-1.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5104"
                                 y3="-2.9906"
                                 z3="0.9596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.2534"
                                 y3="-2.9937"
                                 z3="0.8238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.4817"
                                 y3="-1.9921"
                                 z3="2.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.2203"
                                 y3="0.8649"
                                 z3="3.2373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5247"
                                 y3="-0.7524"
                                 z3="2.6415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.1341"
                                 y3="-0.1555"
                                 z3="2.8864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4665"
                                 y3="-2.6739"
                                 z3="-1.0297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5156"
                                 y3="-3.6594"
                                 z3="0.1022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.4894"
                                 y3="-4.0157"
                                 z3="-1.6320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.1726"
                                 y3="-0.8361"
                                 z3="1.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.9428"
                                 y3="0.5489"
                                 z3="-2.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.5386"
                                 y3="-0.2424"
                                 z3="-2.3055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.0007"
                                 y3="-0.4592"
                                 z3="1.9836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.1067"
                                 y3="0.6791"
                                 z3="1.8059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.8768"
                                 y3="2.0682"
                                 z3="-2.0823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.6063"
                                 y3="1.0856"
                                 z3="-2.4432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.0299"
                                 y3="0.8721"
                                 z3="1.8385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.2016"
                                 y3="2.2120"
                                 z3="0.6358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.2723"
                                 y3="2.0192"
                                 z3="-1.3159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5241512 0.1302024 0.1215710</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  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="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="272">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.3050 -137.1539 -121.1283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8156 -21.1299 -2.4122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7759 -6.6248 9.4008 2.8156 -21.1299 -2.4122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.9045 15.6650 -23.5020 13.9252 30.0870 7.2385 23.7897 22.0418 -6.9128 -42.6414</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8842.7923 -1886.3811 -1112.3869 -45.0657 -891.5383 11.9451 2.8727 -35.1808 -25.2039 -1896.7272 -1443.2686 -471.6330 -36.8756 -99.3689 24.9414</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>
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                                 x3="-5.804342"
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                                 z3="-0.249445">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.196753"
                                 y3="1.879775"
                                 z3="-0.477166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="0.130311"
                                 y3="-0.419195"
                                 z3="0.045809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.220579"
                                 y3="-1.224864"
                                 z3="0.062114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.408187"
                                 y3="-1.351368"
                                 z3="-0.003586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.16909"
                                 y3="0.704075"
                                 z3="1.129125">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.304739"
                                 y3="-2.277456"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-3.399237"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a14"
                                 x3="-2.636805"
                                 y3="0.588262"
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                           <atom elementType="C"
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                                 x3="-3.756297"
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                                 y3="0.805053"
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                                 x3="4.675826"
                                 y3="0.584395"
                                 z3="0.862885">
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                           </atom>
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                                 id="a21"
                                 x3="-4.70656"
                                 y3="1.430382"
                                 z3="-0.120093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="5.028876"
                                 y3="1.0952"
                                 z3="-0.405754">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.153346"
                                 y3="0.126587"
                                 z3="-0.925292">
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                           </atom>
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                                 id="a24"
                                 x3="-1.279649"
                                 y3="-1.782931"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="1.329286"
                                 y3="-1.902768"
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                              </property>
                           </atom>
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                                 x3="1.120672"
                                 y3="1.257377"
                                 z3="1.017463">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.634309"
                                 y3="1.423922"
                                 z3="0.880723">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-1.220703"
                                 y3="-1.755648"
                                 z3="-2.063153">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-0.4393"
                                 y3="-2.963474"
                                 z3="-1.025049">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="0.597004"
                                 y3="-3.092243"
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                              </property>
                           </atom>
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                                 id="a31"
                                 x3="2.376485"
                                 y3="-3.066116"
                                 z3="0.954656">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="1.537543"
                                 y3="-2.009202"
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                              </property>
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                                 id="a34"
                                 x3="-0.909868"
                                 y3="-0.306858"
                                 z3="2.775196">
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                           </atom>
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                                 id="a35"
                                 x3="0.862314"
                                 y3="-0.275274"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="-3.494526"
                                 y3="-2.490055"
                                 z3="-1.199256">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.705582"
                                 y3="-3.651711"
                                 z3="-0.097623">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.588576"
                                 y3="-3.879866"
                                 z3="-1.866154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.273673"
                                 y3="-0.943963"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a40"
                                 x3="-1.910528"
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                           </atom>
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                                 x3="2.461107"
                                 y3="-0.22251"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.312344"
                                 y3="0.815228"
                                 z3="1.722413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.407575"
                                 y3="2.225164"
                                 z3="0.530684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.354425"
                                 y3="2.188315"
                                 z3="-1.403724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 12.010732 0.000000 6.536089 6.508493 0.000000 5.792879 8.058934 1.572983 0.000000 8.089452 5.796113 1.582515 2.632629 0.000000 6.335658 6.347847 1.561029 2.605858 2.653910 0.000000 6.475640 8.598100 2.607034 1.560888 3.064673 3.996824 0.000000 4.260197 8.907929 2.564647 1.533035 3.984074 2.999253 2.536679 0.000000 8.950236 4.262298 2.565980 3.977900 1.534144 3.063662 4.472764 5.126605 0.000000 8.795613 6.581579 2.645989 3.138545 1.549098 3.400867 3.548564 4.596441 2.572477 0.000000 6.775232 7.102468 2.668280 3.211661 3.398231 1.547134 4.693241 3.610671 3.915706 3.454694 0.000000 6.352739 10.133974 3.996315 2.599298 4.505937 5.204717 1.544144 3.034971 5.970520 4.671116 5.652182 0.000000 3.754398 9.951217 3.669480 2.569569 5.035514 3.701395 3.594078 1.415500 6.201734 5.337782 3.789518 3.626737 0.000000 3.700334 8.948911 3.158511 2.575833 4.617145 3.583117 3.160193 1.422174 5.527137 5.561844 4.559877 3.708869 2.426301 0.000000 9.237881 3.752689 3.295608 4.692115 2.549586 3.898289 4.945493 5.681608 1.418650 3.824942 5.043978 6.483098 6.913556 5.745303 0.000000 9.735183 3.702704 3.525122 4.935793 2.599756 3.473734 5.646638 6.030970 1.420180 3.016690 3.904256 7.080373 6.917829 6.549834 2.425613 0.000000 2.481477 10.906500 4.857602 3.878065 6.320729 4.704312 4.777667 2.471155 7.384578 6.722862 4.821341 4.643348 1.413701 2.816729 7.982690 8.086929 0.000000 2.405047 9.986681 4.475656 3.878030 5.984475 4.606891 4.453121 2.471930 6.817226 6.898909 5.449845 4.705386 2.817146 1.408005 6.980170 7.766481 2.450083 0.000000 10.222487 2.481517 4.557269 6.027614 3.864255 4.854023 6.347278 6.918872 2.473433 4.996452 5.942239 7.886625 8.119797 6.879937 1.411735 2.817283 9.116097 8.015593 0.000000 10.678323 2.405611 4.726151 6.219505 3.895563 4.516180 6.910925 7.210325 2.471920 4.399629 5.000500 8.387296 8.122614 7.570520 2.815140 1.409705 9.207889 8.715145 2.449244 0.000000 1.408627 10.918410 5.181098 4.385839 6.718767 5.085275 5.124070 2.852947 7.647586 7.397776 5.558940 5.103097 2.441801 2.438426 8.007177 8.460517 1.413968 1.414238 9.065181 9.471594 0.000000 10.901517 1.408756 5.147158 6.682611 4.388260 5.111395 7.207920 7.597264 2.854844 5.224775 5.918874 8.739374 8.660207 7.713393 2.440944 2.439326 9.675431 8.824841 1.415388 1.412449 9.745391 0.000000 6.378860 6.308506 1.114202 2.165424 2.146746 2.134097 2.816329 2.777625 2.738646 3.525877 3.545281 4.258266 4.079380 2.833251 2.955970 3.889673 5.079668 4.131221 4.173227 4.884669 5.095774 4.997892 0.000000 6.227458 8.458777 2.189778 1.109423 2.908035 2.880302 2.163930 2.142979 4.318288 2.839009 2.916898 2.803946 2.601128 3.455324 5.280521 5.049495 4.013707 4.614902 6.597578 6.410641 4.833936 7.078943 3.079047 0.000000 8.312128 6.183563 2.158091 2.830791 1.109875 3.538506 2.663421 4.206571 2.120427 2.139057 4.404504 4.113219 5.386853 4.685372 2.618137 3.391860 6.653514 6.088815 4.005958 4.552056 6.946420 4.794365 2.345758 3.279022 0.000000 7.117253 5.328029 2.176194 3.543398 2.816159 1.106400 4.775776 4.001398 2.623863 3.708822 2.172456 6.109224 4.772766 4.362810 3.332848 2.810295 5.693592 5.347131 4.044577 3.621591 5.939747 4.162440 2.447183 3.873631 3.735572 0.000000 5.364720 6.979618 2.163055 2.833708 3.557531 1.106947 4.245364 2.628771 3.974683 4.405121 2.160701 5.318323 3.249221 2.935426 4.565655 4.463400 3.990800 3.733916 5.462270 5.376119 4.193436 5.816764 2.359061 3.274069 4.280649 1.768161 0.000000 6.385619 8.411320 2.838850 2.190546 3.363975 4.262910 1.109720 2.812831 4.541390 4.218080 5.250816 2.181906 4.069575 2.904164 4.690826 5.849294 5.067424 4.175970 6.041551 6.986169 5.106610 7.066226 2.593366 3.082973 2.780861 4.904137 4.372635 0.000000 7.558205 8.233737 2.818607 2.194330 2.656215 4.296686 1.106115 3.493423 4.075853 2.916319 4.905527 2.165080 4.499786 4.177191 4.612566 5.228642 5.769079 5.514212 6.018629 6.505088 6.191479 6.837931 3.147960 2.505704 2.063194 4.941755 4.787404 1.774005 0.000000 8.476015 7.647487 2.901728 2.795441 2.202205 3.820758 2.991952 4.264306 3.526191 1.104667 3.770852 3.844086 4.889383 5.358480 4.662480 4.105315 6.302213 6.671531 5.929637 5.495361 7.071607 6.274204 3.815048 2.288914 2.470316 4.381394 4.684998 3.864174 2.344402 0.000000 9.859452 6.411427 3.588522 4.138323 2.190021 4.372342 4.282909 5.633780 2.783925 1.105454 4.440138 5.368649 6.415177 6.534046 3.919799 3.077308 7.806318 7.900161 4.960005 4.315277 8.458315 5.118833 4.320868 3.875311 2.475796 4.502622 5.406551 4.874860 3.443604 1.783665 0.000000 8.838160 6.601001 2.967684 3.528995 2.226089 3.196041 4.293291 4.814468 2.924154 1.102137 2.816310 5.335286 5.342705 5.874585 4.317981 2.902353 6.690365 7.121673 5.338131 4.260722 7.472198 5.310541 3.968148 3.032786 3.091567 3.472467 4.246995 5.016358 3.834645 1.774843 1.782394 0.000000 6.782721 7.336527 3.589765 4.155847 4.393541 2.184683 5.684782 4.258462 4.684973 4.502922 1.105987 6.595044 4.238696 5.064807 5.724203 4.479227 5.017283 5.735841 6.449695 5.363799 5.712035 6.287196 4.309111 3.907058 5.416976 2.532235 2.430140 6.176946 5.973291 4.860929 5.436559 3.773761 0.000000 6.318102 8.115619 2.923037 2.880988 3.766432 2.212620 4.354157 3.158397 4.620744 3.611051 1.104908 5.049440 3.035110 4.332622 5.761839 4.772718 4.132348 5.166775 6.795908 5.970866 5.080902 6.881343 3.874521 2.323636 4.641018 3.107981 2.580806 5.060162 4.660569 3.594905 4.661329 3.052572 1.779981 0.000000 7.849633 6.719520 3.041460 3.719975 3.231658 2.217832 5.036411 4.445996 3.614354 2.935361 1.103691 6.044101 4.688683 5.451840 4.906672 3.323739 5.816284 6.449175 5.743726 4.452536 6.604651 5.549702 4.003471 3.280630 4.304872 2.514733 3.097515 5.666470 5.007618 3.419611 3.773843 2.056315 1.778208 1.785961 0.000000 5.405161 10.655408 4.356386 2.891815 5.173281 5.389425 2.202925 2.729313 6.581670 5.484265 5.875143 1.104023 3.150297 3.197238 7.027490 7.694515 3.901744 3.938122 8.400748 8.969912 4.243047 9.280737 4.497649 3.213560 4.865143 6.344852 5.275071 2.540855 3.096592 4.719177 6.280124 6.046878 6.702786 5.219491 6.440008 0.000000 6.714920 10.487753 4.302561 2.849621 4.714183 5.361113 2.197853 3.379459 6.240662 4.524327 5.501680 1.107069 3.629489 4.356529 6.957237 7.196326 4.725967 5.307187 8.364841 8.564599 5.461876 9.080196 4.809786 2.602456 4.482055 6.323195 5.568608 3.108574 2.543585 3.548609 5.222799 5.061227 6.445850 4.760854 5.804357 1.784789 0.000000 7.154661 10.596450 4.798353 3.555090 5.082970 6.130981 2.196006 4.056639 6.499763 5.242727 6.649594 1.105621 4.700041 4.534231 6.883821 7.678996 5.632269 5.490400 8.276067 8.952587 5.977735 9.214642 4.945202 3.799384 4.480316 6.961683 6.284478 2.534203 2.483268 4.405947 5.768101 6.033810 7.625659 6.093159 6.966082 1.788036 1.787022 0.000000 4.644257 10.164241 3.911430 2.769604 5.070322 3.893890 3.818032 2.174157 6.308848 5.047197 3.573414 3.737488 1.096971 3.424736 7.204985 6.890872 2.168929 3.914057 8.431713 8.161208 3.430760 8.854687 4.568472 2.335666 5.504963 4.993441 3.689359 4.536240 4.545994 4.503231 6.109080 4.932616 4.065895 2.600005 4.330343 3.470232 3.412302 4.823930 0.000000 4.563735 8.332267 3.012001 2.783577 4.302264 3.690408 3.061119 2.184010 5.066273 5.465725 4.926496 3.884380 3.425947 1.096807 5.047510 6.215390 3.913424 2.159759 6.151456 7.149374 3.424892 7.119094 2.339800 3.838084 4.207204 4.269574 3.182844 2.464499 3.962584 5.377283 6.333553 5.918276 5.501207 4.884672 5.709277 3.551110 4.698168 4.536997 4.339860 0.000000 8.873600 4.642535 3.284512 4.466734 2.733923 4.195000 4.447406 5.391809 2.176926 4.141601 5.483510 5.952171 6.725372 5.291537 1.097560 3.424268 7.750559 6.527718 2.167053 3.912601 7.660722 3.430452 2.688691 5.213526 2.405207 3.837779 4.707062 3.993117 4.177359 4.777583 4.292695 4.818932 6.229174 6.060010 5.492461 6.460378 6.567340 6.247452 7.121164 4.462557 0.000000 9.780537 4.562793 3.691550 4.921178 2.825456 3.465680 5.758520 6.037614 2.182550 2.706809 3.441367 7.074358 6.738244 6.763376 3.425647 1.095299 7.945335 7.962064 3.912408 2.158208 8.490497 3.422624 4.323553 4.794883 3.763686 2.996179 4.528767 6.154220 5.328981 3.764998 2.820118 2.234078 4.009524 4.257113 2.623374 7.708768 7.022780 7.738892 6.547415 6.594487 4.340434 0.000000 2.749405 11.763025 5.759195 4.751196 7.173360 5.479597 5.663955 3.460940 8.253997 7.414576 5.334944 5.370955 2.182267 3.914900 8.941845 8.854939 1.098195 3.448083 10.065442 9.987082 2.186217 10.543882 6.083444 4.688355 7.563588 6.473842 4.802701 6.054996 6.609705 6.944222 8.500367 7.278487 5.408984 4.546519 6.298776 4.629514 5.279598 6.349096 2.496012 5.011611 8.765720 8.610283 0.000000 2.596252 10.228270 5.196197 4.764143 6.659622 5.341834 5.188822 3.469044 7.355119 7.712862 6.326545 5.477680 3.911273 2.189492 7.322528 8.347297 3.433478 1.094257 8.256306 9.185877 2.166130 9.141821 4.654021 5.595772 6.685502 5.938617 4.428740 4.711644 6.228809 7.547386 8.670858 7.986579 6.560669 6.150258 7.321531 4.691991 6.192825 6.137435 5.008120 2.506589 6.791606 8.653421 4.341680 0.000000 10.610938 2.748424 5.319195 6.726792 4.730511 5.687581 6.912514 7.524500 3.463625 5.949469 6.887933 8.432068 8.789075 7.302981 2.181074 3.915504 9.710193 8.370557 1.098263 3.447063 9.518298 2.187352 4.752101 7.403068 4.696514 4.896639 6.165750 6.450779 6.625464 6.821087 5.893831 6.370700 7.370760 7.720407 6.771303 8.899912 9.014067 8.739617 9.195815 6.465275 2.494255 5.010637 10.701795 8.477427 0.000000 11.387885 2.598767 5.584645 7.042560 4.787029 5.178553 7.825946 8.006578 3.467677 5.059530 5.410998 9.264180 8.806127 8.437139 3.909207 2.189487 9.873933 9.538397 3.433424 1.094179 10.205472 2.165141 5.839506 7.120351 5.519666 4.273472 6.036690 7.976253 7.410029 6.158189 4.926820 4.731165 5.627247 6.409629 4.754976 9.849975 9.356988 9.866420 8.766176 8.091102 5.006597 2.502404 10.582666 10.037736 4.341647 0.000000 0.989258 12.649274 7.069066 6.247173 8.611803 6.776751 6.995045 4.732062 9.522671 9.180439 7.007545 6.754477 3.944764 4.420979 9.921000 10.230405 2.543552 3.245101 10.924698 11.209115 1.987119 11.530227 7.040566 6.526794 8.895595 7.605792 5.839103 7.034095 8.059936 8.811020 10.263387 9.142098 6.946880 6.455521 8.072990 5.806190 6.974036 7.589530 4.662492 5.370411 9.614182 10.179926 2.389419 3.567817 11.374506 11.864427 0.000000 12.213977 0.989226 6.902162 8.436774 6.241395 6.846653 8.871639 9.234910 4.732947 7.167419 7.751071 10.413912 10.352346 9.137665 3.941327 4.421975 11.262194 10.141185 2.542015 3.244653 11.160983 1.986938 6.552328 8.939805 6.494823 5.841315 7.392252 8.565760 8.534577 8.195789 6.999643 7.296034 8.005658 8.744095 7.454909 10.905539 10.857971 10.817297 10.650062 8.430775 4.658669 5.368536 12.165764 10.285321 2.386743 3.569879 12.907824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5112832 0.1253021 0.1173640</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= 260 262 264 264 264 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 14753 LenP2D= 46442.</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= 272 RedAO= T EigKep= 5.99D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 258 258 259 260 MxSgAt= 48 MxSgA2= 48.</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">-926.395423651124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.540347601169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144923950045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.850801113158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310453511989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.867927671285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017126558127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.892085424066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024157752781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893039314850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000953890784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893078583863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039269013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893089912366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011328502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893167058498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077146133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893167813726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000755228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893167876408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893168433222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000556814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893168452046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893168452689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893168452884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.893168452879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-926.893168453</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">9.235578449115e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.736813376643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096641277092e+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=699681322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      245494 IEndB=      245494 NGot=  2818572288 MDV=  2129064039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129064039 LenY=  2128989614</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=  37128 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">-2.89447968e-01 -3.00290730e-01 -8.08925840e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019091296 0.023894055 -0.015757377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027118430 0.015433378 0.014462205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003954330 -0.004337134 -0.003406295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008438527 0.004230531 0.004011530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271150 0.001385536 -0.002326351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007223691 -0.007196900 -0.003757885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132833 0.005150240 -0.000841708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045020879 -0.040269185 0.001288262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050289329 -0.034600669 0.010526650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009819272 -0.008331356 -0.000623228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132440 0.014800996 0.014458037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017527 0.000225556 -0.003605496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017900781 0.005811622 0.012342522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013203991 0.016819025 -0.013698955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011608829 0.010531478 -0.015419059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025741005 0.013277205 0.010331663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143019 -0.005575640 0.012579946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000645782 0.009737541 -0.017193922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004246192 -0.000248550 -0.013938629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007997622 0.003050234 0.016259843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011729292 -0.010694498 0.003236110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013831883 -0.008003000 -0.000886333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629324 0.003011666 -0.008239305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061534 -0.002890231 0.008001364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004237584 -0.002369756 -0.006947969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007985934 0.000240877 -0.002963361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007532972 0.001566216 -0.003252011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447282 0.004258473 -0.007407977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009958684 -0.000841550 0.001430955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007458610 -0.002356893 -0.001135151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005535378 -0.003779750 -0.001728647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870133 0.004769003 0.006490658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003123011 0.004025509 0.006285922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003367137 -0.006933682 -0.000941345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007613114 -0.005471587 0.001663765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006435452 0.003024140 0.000927426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868139 -0.003093304 0.007080814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000816313 -0.006120754 -0.004137726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002974103 -0.004594517 0.003723226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005029152 -0.001467985 -0.003768876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004515665 -0.003156301 -0.004228121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005598433 -0.004340293 0.004688107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657892 0.001538776 0.005861420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003952331 0.004815999 -0.003006145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004558763 0.003399580 -0.007100962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005336893 0.003074634 0.002739641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011540997 0.002434084 0.010591858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007513320 0.006167180 -0.012669094</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050289329</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010904189</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920897181318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.921026753635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129572317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.921026988991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920966456328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060532663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920967354112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000897784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920967572281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968291612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000719331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968318259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968319846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968320060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968320096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920968320137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-926.920968320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.220152251264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676538232860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.067442164681e+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=699681322.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      245494 IEndB=      245494 NGot=  2818572288 MDV=  2129064039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129064039 LenY=  2128989614</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=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.790516 -18.789421 -9.965225 -9.963936 -9.907985 -9.907479 -9.904812 -9.904646 -9.904483 -9.904241 -9.903334 -9.902797 -9.901716 -9.901254 -9.900693 -9.899764 -9.898277 -9.889988 -9.880017 -9.877887 -9.876447 -9.874185 -0.967234 -0.966130 -0.779851 -0.775190 -0.741633 -0.707383 -0.679683 -0.677250 -0.676109 -0.665051 -0.649131 -0.625351 -0.591284 -0.568154 -0.562394 -0.546502 -0.542347 -0.526315 -0.516365 -0.491745 -0.489880 -0.476587 -0.434928 -0.423680 -0.419484 -0.415733 -0.406090 -0.399587 -0.393144 -0.384270 -0.376816 -0.374062 -0.372773 -0.362883 -0.356463 -0.352560 -0.351146 -0.343943 -0.342994 -0.334678 -0.324843 -0.321570 -0.315774 -0.313958 -0.307131 -0.296869 -0.293999 -0.292043 -0.288584 -0.282542 -0.282340 -0.275598 -0.262596 -0.257942 -0.251092 -0.226242 -0.224686 -0.191876 -0.186893 -0.038839 -0.037321 -0.025942 -0.018767 0.033234 0.034083 0.068237 0.078009 0.083156 0.087877 0.092801 0.098714 0.102650 0.107183 0.114753 0.119539 0.122338 0.137077 0.138099 0.143377 0.146526 0.152210 0.152629 0.156908 0.158596 0.161708 0.163578 0.172398 0.175419 0.178283 0.183200 0.184081 0.189739 0.194208 0.197611 0.201932 0.207849 0.212864 0.218223 0.221492 0.226488 0.228302 0.232363 0.244673 0.245632 0.254053 0.263924 0.272686 0.282013 0.286879 0.290003 0.294313 0.298301 0.301781 0.307481 0.311698 0.315841 0.323522 0.325934 0.334602 0.337632 0.342352 0.344321 0.354529 0.356824 0.363635 0.370725 0.374024 0.378165 0.383930 0.388745 0.396093 0.402130 0.412890 0.415206 0.418593 0.420034 0.429832 0.431293 0.432830 0.435597 0.440728 0.444430 0.461309 0.463344 0.470299 0.478542 0.490529 0.494385 0.498983 0.503347 0.515563 0.522493 0.527530 0.532117 0.538773 0.553975 0.559989 0.581669 0.586671 0.598034 0.620246 0.626264 0.635824 0.642563 0.658556 0.668157 0.670046 0.685843 0.696207 0.709705 0.715209 0.716340 0.726596 0.747350 0.752799 0.757021 0.791468 0.819815 0.863073 0.872209 0.877376 0.904346 0.907769 0.914545 0.920872 0.923899 0.926630 0.947889 0.964482 0.971895 0.982037 0.999206 1.022108 1.037928 1.040978 1.051321 1.054014 1.058918 1.065794 1.085935 1.099400 1.101254 1.119265 1.129454 1.143096 1.150034 1.158252 1.169649 1.171755 1.196687 1.200542 1.225395 1.238948 1.243247 1.265741 1.283286 1.298633 1.324332 1.346311 1.372981 1.397763 1.411458 1.467204 1.489936 1.505156 1.570204 1.725546 1.729353 22.302602 22.356640 22.512779 22.545032 22.564073 22.578955 22.584784 22.596841 22.622342 22.634678 22.650162 22.677323 22.685049 22.699997 22.712325 22.716258 22.737010 22.746932 22.789974 22.790892 41.522187 41.522392</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.220152251264D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9399S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T10:31:33.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.413695 -0.413938 -0.090082 -0.192561 -0.201552 -0.454505 -0.458048 0.571897 0.529739 -0.820309 -0.723820 -0.712453 -0.459083 -0.396203 -0.454408 -0.339859 -0.446802 -0.395801 -0.445421 -0.424983 0.306016 0.310489 0.218199 0.191350 0.200953 0.240484 0.234348 0.210164 0.220030 0.234047 0.224479 0.240779 0.214594 0.218898 0.216780 0.235129 0.203959 0.216377 0.240104 0.247330 0.245636 0.232562 0.218234 0.248752 0.217910 0.249427 0.352758 0.352096</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="272">-18.79052 -18.78942 -9.96522 -9.96394 -9.90798 -9.90748 -9.90481 -9.90465 -9.90448 -9.90424 -9.90333 -9.90280 -9.90172 -9.90125 -9.90069 -9.89976 -9.89828 -9.88999 -9.88002 -9.87789 -9.87645 -9.87419 -0.96723 -0.96613 -0.77985 -0.77519 -0.74163 -0.70738 -0.67968 -0.67725 -0.67611 -0.66505 -0.64913 -0.62535 -0.59128 -0.56815 -0.56239 -0.54650 -0.54235 -0.52631 -0.51637 -0.49174 -0.48988 -0.47659 -0.43493 -0.42368 -0.41948 -0.41573 -0.40609 -0.39959 -0.39314 -0.38427 -0.37682 -0.37406 -0.37277 -0.36288 -0.35646 -0.35256 -0.35115 -0.34394 -0.34299 -0.33468 -0.32484 -0.32157 -0.31577 -0.31396 -0.30713 -0.29687 -0.29400 -0.29204 -0.28858 -0.28254 -0.28234 -0.27560 -0.26260 -0.25794 -0.25109 -0.22624 -0.22469 -0.19188 -0.18689 -0.03884 -0.03732 -0.02594 -0.01877 0.03323 0.03408 0.06824 0.07801 0.08316 0.08788 0.09280 0.09871 0.10265 0.10718 0.11475 0.11954 0.12234 0.13708 0.13810 0.14338 0.14653 0.15221 0.15263 0.15691 0.15860 0.16171 0.16358 0.17240 0.17542 0.17828 0.18320 0.18408 0.18974 0.19421 0.19761 0.20193 0.20785 0.21286 0.21822 0.22149 0.22649 0.22830 0.23236 0.24467 0.24563 0.25405 0.26392 0.27269 0.28201 0.28688 0.29000 0.29431 0.29830 0.30178 0.30748 0.31170 0.31584 0.32352 0.32593 0.33460 0.33763 0.34235 0.34432 0.35453 0.35682 0.36363 0.37072 0.37402 0.37817 0.38393 0.38874 0.39609 0.40213 0.41289 0.41521 0.41859 0.42003 0.42983 0.43129 0.43283 0.43560 0.44073 0.44443 0.46131 0.46334 0.47030 0.47854 0.49053 0.49438 0.49898 0.50335 0.51556 0.52249 0.52753 0.53212 0.53877 0.55398 0.55999 0.58167 0.58667 0.59803 0.62025 0.62626 0.63582 0.64256 0.65856 0.66816 0.67005 0.68584 0.69621 0.70971 0.71521 0.71634 0.72660 0.74735 0.75280 0.75702 0.79147 0.81982 0.86307 0.87221 0.87738 0.90435 0.90777 0.91454 0.92087 0.92390 0.92663 0.94789 0.96448 0.97190 0.98204 0.99921 1.02211 1.03793 1.04098 1.05132 1.05401 1.05892 1.06579 1.08594 1.09940 1.10125 1.11926 1.12945 1.14310 1.15003 1.15825 1.16965 1.17175 1.19669 1.20054 1.22539 1.23895 1.24325 1.26574 1.28329 1.29863 1.32433 1.34631 1.37298 1.39776 1.41146 1.46720 1.48994 1.50516 1.57020 1.72555 1.72935 22.30260 22.35664 22.51278 22.54503 22.56407 22.57895 22.58478 22.59684 22.62234 22.63468 22.65016 22.67732 22.68505 22.70000 22.71232 22.71626 22.73701 22.74693 22.78997 22.79089 41.52219 41.52239</array>
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13231 0.85944 0.94848 0.89963 1.06576 1.21678 1.17054 0.30118 0.45902 0.38336 1.13231 0.85944 0.94855 0.89934 1.13032 1.21246 1.11020 0.38582 0.44161 0.31654 1.17441 0.81396 0.71955 0.63896 0.83266 0.85932 0.89129 0.02861 0.00117 0.07766 1.17432 0.81394 0.71653 0.66389 0.85665 0.86715 0.89625 0.03806 0.05526 0.17166 1.17431 0.81396 0.71480 0.67454 0.85367 0.86422 0.90047 0.03999 0.04314 0.14887 1.17428 0.81416 0.71918 0.66661 0.93363 0.88236 0.84226 0.16469 0.18879 0.04767 1.17430 0.81419 0.72216 0.64295 0.88698 0.88376 0.88094 0.11883 0.13785 0.15613 1.17438 0.81390 0.74929 0.43498 0.87099 0.83592 0.87719 -0.06849 0.00046 -0.23585 1.17439 0.81388 0.74912 0.43515 0.86482 0.81352 0.90284 -0.06743 0.10186 -0.27738 1.17422 0.81427 0.72022 0.72951 0.92314 0.89341 0.89596 0.23413 0.20928 0.18536 1.17425 0.81435 0.72389 0.69133 0.91510 0.91541 0.87256 0.23081 0.21798 0.15139 1.17425 0.81433 0.72285 0.69919 0.88647 0.90327 0.91408 0.17161 0.20549 0.21888 1.17440 0.81401 0.75219 0.55540 0.87290 0.84279 0.89449 0.12776 0.21262 0.19514 1.17437 0.81400 0.74980 0.54641 0.88382 0.83678 0.89512 0.16913 0.13734 0.16911 1.17439 0.81401 0.75096 0.55280 0.87200 0.81277 0.92568 0.17176 0.19328 0.14827 1.17438 0.81399 0.75110 0.55462 0.87051 0.81221 0.93079 0.08925 0.18122 0.17662 1.17432 0.81413 0.74287 0.53812 0.89650 0.85439 0.88350 0.20454 0.16393 0.12461 1.17434 0.81410 0.74768 0.55546 0.87498 0.86299 0.89146 0.09455 0.20223 0.15630 1.17433 0.81413 0.74316 0.53727 0.88229 0.84470 0.90691 0.14329 0.23435 0.11540 1.17434 0.81410 0.74746 0.55051 0.89102 0.82876 0.91051 0.15731 0.19395 0.11024 1.17447 0.81405 0.77484 0.32846 0.79245 0.80425 0.92775 0.02624 0.09464 -0.01243 1.17447 0.81405 0.77491 0.32766 0.77309 0.79302 0.95851 0.04944 0.12889 -0.07141 0.51815 0.28297 0.51769 0.26739 0.51843 0.27179 0.51459 0.25755 0.51453 0.26119 0.51469 0.28713 0.51804 0.27042 0.51338 0.26205 0.51025 0.26512 0.51516 0.26870 0.51119 0.27423 0.51395 0.26602 0.51544 0.27662 0.51038 0.25198 0.51063 0.28655 0.51135 0.27605 0.51676 0.25589 0.51691 0.25452 0.51659 0.25385 0.51725 0.25911 0.51369 0.26981 0.51175 0.24134 0.51374 0.27067 0.51181 0.24106 0.48541 0.16258 0.48556 0.16289</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.436501 -0.436600 -0.037588 -0.253708 -0.227969 -0.433639 -0.418087 0.547239 0.489226 -0.779510 -0.707078 -0.710418 -0.441698 -0.375890 -0.415927 -0.354697 -0.396915 -0.374092 -0.395823 -0.378190 0.275282 0.277374 0.198881 0.214914 0.209782 0.227862 0.224287 0.198173 0.211537 0.224574 0.224632 0.216141 0.214583 0.220023 0.207943 0.237640 0.202816 0.212600 0.227347 0.228568 0.229557 0.223646 0.216505 0.246915 0.215590 0.247131 0.352009 0.351556</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">-3.71297025e-01 -3.07903457e-01 -9.61436735e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9437 -0.7826 -0.2444</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.6534 -136.6072 -122.3417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3406 -20.6411 -3.6956</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1193 -6.0731 8.1924 3.3406 -20.6411 -3.6956</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.2875 23.4434 -26.2068 15.8188 42.5222 13.3851 27.5747 24.6204 -9.3274 -45.1199</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9078.0293 -1906.1768 -1162.6866 -63.2264 -871.2068 17.4895 1.4581 -22.4980 -23.4633 -1922.5524 -1513.0258 -479.8165 -61.2346 -102.9880 39.8850</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-926.9209683</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.859E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.615E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.5756549,-4.515203,6.0908579,2.483644,-15.3461712,-2.7476215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.371297 -0.3079035 -0.0961437</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.80434153"
                        y3="2.303521"
                        z3="-0.2494449">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026899 0.000029604 -0.000009264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000032939 0.000026285 0.000009843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007988 -0.000004407 0.000003658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016436 0.000039490 0.000033808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012002 0.000027778 -0.000000883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011807 -0.000019678 -0.000011377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013431 -0.000029966 -0.000009424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013305 -0.000031746 0.000013839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012128 -0.000007585 -0.000046225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008696 -0.000000178 0.000012825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005837 -0.000020237 -0.000008295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017317 0.000020759 0.000000568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029815 -0.000028344 0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015574 0.000013491 -0.000015860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017679 -0.000021649 0.000012272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027284 0.000013109 0.000018843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000028678 0.000021792 -0.000004518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000505 0.000000036 -0.000004781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038363 0.000030151 -0.000002365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008314 -0.000008499 0.000009138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000032235 -0.000048715 0.000035777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000052069 -0.000020225 -0.000044833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002647 0.000003534 -0.000009566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003802 0.000002533 0.000014957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001328 0.000005636 0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004360 -0.000000776 -0.000009236</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a20 a22" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H26O2)]</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>
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                      id="zmat"
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                  <atom elementType="H"
                        id="a40"
                        x3="-1.91053"
                        y3="0.60588"
                        z3="-1.91795"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.46111"
                        y3="-0.22251"
                        z3="-2.25999"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.26394"
                        y3="-0.59721"
                        z3="1.98906"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.26682"
                        y3="0.55543"
                        z3="1.80347"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.91232"
                        y3="2.11122"
                        z3="-2.01687"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.49953"
                        y3="1.19008"
                        z3="-2.52597"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.31234"
                        y3="0.81523"
                        z3="1.72241"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.40758"
                        y3="2.22516"
                        z3="0.53068"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.35442"
                        y3="2.18832"
                        z3="-1.40372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 26 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</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/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15257.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=000006827-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">000006827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000166 0.000040 0.073172 0.024937</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">-6.747935e-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">1760.1598760775</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.804342"
                                 y3="2.303521"
                                 z3="-0.249445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.196753"
                                 y3="1.879775"
                                 z3="-0.477166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.130311"
                                 y3="-0.419195"
                                 z3="0.045809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.220579"
                                 y3="-1.224864"
                                 z3="0.062114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.408187"
                                 y3="-1.351368"
                                 z3="-0.003586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.16909"
                                 y3="0.704075"
                                 z3="1.129125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.304739"
                                 y3="-2.277456"
                                 z3="-1.087381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.430534"
                                 y3="-0.285091"
                                 z3="0.007061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.68946"
                                 y3="-0.514982"
                                 z3="-0.114924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.482718"
                                 y3="-2.432738"
                                 z3="1.103116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000148"
                                 y3="0.29831"
                                 z3="2.612512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.598364"
                                 y3="-3.120257"
                                 z3="-1.06285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.399237"
                                 y3="-0.275347"
                                 z3="1.039127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.636805"
                                 y3="0.588262"
                                 z3="-1.096245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.072064"
                                 y3="0.006693"
                                 z3="-1.377477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.518143"
                                 y3="-0.208731"
                                 z3="0.997014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.531199"
                                 y3="0.570004"
                                 z3="0.988197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.756297"
                                 y3="1.439228"
                                 z3="-1.167466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.225735"
                                 y3="0.805053"
                                 z3="-1.534515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.675826"
                                 y3="0.584395"
                                 z3="0.862885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.70656"
                                 y3="1.430382"
                                 z3="-0.120093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.028876"
                                 y3="1.0952"
                                 z3="-0.405754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.153346"
                                 y3="0.126587"
                                 z3="-0.925292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.279649"
                                 y3="-1.782931"
                                 z3="1.019135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.329286"
                                 y3="-1.902768"
                                 z3="-0.963562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.120672"
                                 y3="1.257377"
                                 z3="1.017463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.634309"
                                 y3="1.423922"
                                 z3="0.880723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.220703"
                                 y3="-1.755648"
                                 z3="-2.063153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4393"
                                 y3="-2.963474"
                                 z3="-1.025049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.597004"
                                 y3="-3.092243"
                                 z3="1.07393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.376485"
                                 y3="-3.066116"
                                 z3="0.954656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.537543"
                                 y3="-2.009202"
                                 z3="2.119146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.092525"
                                 y3="1.204657"
                                 z3="3.239531">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.909868"
                                 y3="-0.306858"
                                 z3="2.775196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.862314"
                                 y3="-0.275274"
                                 z3="2.994357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.494526"
                                 y3="-2.490055"
                                 z3="-1.199256">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.705582"
                                 y3="-3.651711"
                                 z3="-0.097623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.588576"
                                 y3="-3.879866"
                                 z3="-1.866154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.273673"
                                 y3="-0.943963"
                                 z3="1.899669">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.910528"
                                 y3="0.60588"
                                 z3="-1.917949">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.461107"
                                 y3="-0.22251"
                                 z3="-2.259994">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.263943"
                                 y3="-0.597209"
                                 z3="1.989056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.266822"
                                 y3="0.555429"
                                 z3="1.803474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.912315"
                                 y3="2.11122"
                                 z3="-2.016867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.499527"
                                 y3="1.19008"
                                 z3="-2.525965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.312344"
                                 y3="0.815228"
                                 z3="1.722413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.407575"
                                 y3="2.225164"
                                 z3="0.530684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.354425"
                                 y3="2.188315"
                                 z3="-1.403724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.504964 4.993441 3.689359 4.536240 4.545995 4.503231 6.109081 4.932616 4.065895 2.600005 4.330344 3.470232 3.412302 4.823931 0.000000 4.563735 8.332267 3.012001 2.783577 4.302264 3.690408 3.061119 2.184010 5.066273 5.465725 4.926496 3.884380 3.425947 1.096807 5.047510 6.215390 3.913424 2.159759 6.151456 7.149375 3.424892 7.119094 2.339800 3.838084 4.207204 4.269574 3.182843 2.464499 3.962584 5.377283 6.333553 5.918275 5.501206 4.884672 5.709276 3.551110 4.698168 4.536998 4.339860 0.000000 8.873601 4.642535 3.284513 4.466734 2.733924 4.195001 4.447406 5.391809 2.176927 4.141601 5.483510 5.952171 6.725372 5.291538 1.097560 3.424269 7.750559 6.527718 2.167053 3.912601 7.660723 3.430452 2.688691 5.213526 2.405207 3.837780 4.707063 3.993117 4.177360 4.777583 4.292695 4.818932 6.229175 6.060010 5.492461 6.460378 6.567339 6.247452 7.121165 4.462557 0.000000 9.780538 4.562792 3.691551 4.921178 2.825457 3.465680 5.758520 6.037615 2.182550 2.706810 3.441367 7.074358 6.738244 6.763376 3.425647 1.095299 7.945335 7.962065 3.912408 2.158208 8.490498 3.422624 4.323554 4.794884 3.763686 2.996180 4.528768 6.154220 5.328982 3.764999 2.820118 2.234078 4.009524 4.257114 2.623375 7.708768 7.022780 7.738893 6.547416 6.594487 4.340434 0.000000 2.749405 11.763025 5.759195 4.751196 7.173359 5.479597 5.663955 3.460940 8.253996 7.414576 5.334944 5.370954 2.182267 3.914899 8.941844 8.854938 1.098194 3.448082 10.065442 9.987081 2.186217 10.543882 6.083444 4.688354 7.563588 6.473842 4.802700 6.054995 6.609704 6.944221 8.500366 7.278486 5.408984 4.546519 6.298776 4.629513 5.279597 6.349095 2.496011 5.011611 8.765720 8.610283 0.000000 2.596252 10.228270 5.196196 4.764143 6.659621 5.341834 5.188822 3.469044 7.355118 7.712861 6.326544 5.477679 3.911272 2.189491 7.322527 8.347296 3.433478 1.094256 8.256306 9.185877 2.166130 9.141820 4.654020 5.595771 6.685502 5.938616 4.428739 4.711644 6.228808 7.547384 8.670857 7.986578 6.560669 6.150257 7.321530 4.691990 6.192825 6.137435 5.008120 2.506588 6.791606 8.653420 4.341679 0.000000 10.610938 2.748424 5.319195 6.726791 4.730511 5.687580 6.912513 7.524500 3.463625 5.949469 6.887932 8.432068 8.789074 7.302980 2.181073 3.915504 9.710193 8.370557 1.098263 3.447063 9.518298 2.187352 4.752101 7.403067 4.696514 4.896639 6.165750 6.450778 6.625464 6.821086 5.893830 6.370699 7.370760 7.720407 6.771302 8.899912 9.014066 8.739617 9.195815 6.465275 2.494255 5.010637 10.701794 8.477427 0.000000 11.387886 2.598767 5.584646 7.042560 4.787030 5.178553 7.825946 8.006578 3.467677 5.059530 5.410999 9.264180 8.806127 8.437139 3.909207 2.189487 9.873933 9.538397 3.433424 1.094179 10.205473 2.165140 5.839506 7.120351 5.519666 4.273472 6.036691 7.976253 7.410030 6.158189 4.926819 4.731165 5.627247 6.409630 4.754977 9.849975 9.356987 9.866421 8.766177 8.091103 5.006597 2.502404 10.582666 10.037736 4.341647 0.000000 0.989258 12.649274 7.069066 6.247174 8.611804 6.776752 6.995045 4.732063 9.522671 9.180439 7.007545 6.754477 3.944765 4.420979 9.921000 10.230405 2.543553 3.245102 10.924699 11.209115 1.987119 11.530228 7.040566 6.526794 8.895595 7.605792 5.839102 7.034095 8.059936 8.811019 10.263387 9.142099 6.946880 6.455521 8.072990 5.806190 6.974036 7.589531 4.662492 5.370411 9.614183 10.179926 2.389420 3.567818 11.374506 11.864427 0.000000 12.213978 0.989226 6.902163 8.436774 6.241395 6.846653 8.871639 9.234910 4.732947 7.167420 7.751071 10.413912 10.352346 9.137665 3.941327 4.421976 11.262195 10.141186 2.542015 3.244653 11.160984 1.986939 6.552328 8.939806 6.494823 5.841315 7.392253 8.565761 8.534578 8.195789 6.999643 7.296034 8.005658 8.744096 7.454909 10.905539 10.857971 10.817298 10.650063 8.430776 4.658669 5.368536 12.165764 10.285321 2.386744 3.569879 12.907825 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H26O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.764552"
                                 y3="-2.426876"
                                 z3="-0.253314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.233036"
                                 y3="-1.887638"
                                 z3="-0.410798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.140364"
                                 y3="0.363479"
                                 z3="0.004285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.218584"
                                 y3="1.155486"
                                 z3="-0.011831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.409191"
                                 y3="1.306818"
                                 z3="-0.063107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.182609"
                                 y3="-0.727827"
                                 z3="1.119669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.305028"
                                 y3="2.173787"
                                 z3="-1.191645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.418673"
                                 y3="0.202248"
                                 z3="-0.048157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.699512"
                                 y3="0.480676"
                                 z3="-0.141577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.46501"
                                 y3="2.420167"
                                 z3="1.012553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.000974"
                                 y3="-0.281453"
                                 z3="2.589591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.607144"
                                 y3="3.003728"
                                 z3="-1.200213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.394583"
                                 y3="0.212224"
                                 z3="0.977095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.608323"
                                 y3="-0.704424"
                                 z3="-1.127303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.09632"
                                 y3="-0.073048"
                                 z3="-1.385966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.523242"
                                 y3="0.214876"
                                 z3="0.984359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.517657"
                                 y3="-0.645723"
                                 z3="0.942712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.718727"
                                 y3="-1.568438"
                                 z3="-1.181721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.258996"
                                 y3="-0.863791"
                                 z3="-1.512084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.689714"
                                 y3="-0.569938"
                                 z3="0.881017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.676494"
                                 y3="-1.539254"
                                 z3="-0.141576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.056905"
                                 y3="-1.113273"
                                 z3="-0.36997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.175787"
                                 y3="-0.209649"
                                 z3="-0.950552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.290061"
                                 y3="1.740123"
                                 z3="0.928333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.331653"
                                 y3="1.829645"
                                 z3="-1.039048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.140441"
                                 y3="-1.274382"
                                 z3="1.03048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.611768"
                                 y3="-1.462642"
                                 z3="0.886548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.208815"
                                 y3="1.625109"
                                 z3="-2.151422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.446948"
                                 y3="2.870088"
                                 z3="-1.143115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.572988"
                                 y3="3.069511"
                                 z3="0.958356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.353449"
                                 y3="3.058099"
                                 z3="0.852089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.516797"
                                 y3="2.026506"
                                 z3="2.040685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.089075"
                                 y3="-1.170353"
                                 z3="3.241742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.918126"
                                 y3="0.31883"
                                 z3="2.728575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.852671"
                                 y3="0.31159"
                                 z3="2.960702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.495973"
                                 y3="2.360781"
                                 z3="-1.324599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.726559"
                                 y3="3.561509"
                                 z3="-0.251413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.599198"
                                 y3="3.740061"
                                 z3="-2.024925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.281854"
                                 y3="0.906474"
                                 z3="1.818911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.876051"
                                 y3="-0.738189"
                                 z3="-1.94316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.48943"
                                 y3="0.124533"
                                 z3="-2.278874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.258092"
                                 y3="0.629019"
                                 z3="1.963062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.259198"
                                 y3="-0.615278"
                                 z3="1.752169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.861953"
                                 y3="-2.266053"
                                 z3="-2.012513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.543698"
                                 y3="-1.274269"
                                 z3="-2.490161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.322344"
                                 y3="-0.769547"
                                 z3="1.751168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.374098"
                                 y3="-2.332338"
                                 z3="0.520086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.400399"
                                 y3="-2.220987"
                                 z3="-1.327006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 26 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5112832 0.1253021 0.1173640</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= 17020 NPrTT= 85618 LenC2= 14753 LenP2D= 46442.</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= 272 RedAO= T EigKep= 5.99D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 259 259 260 261 263 MxSgAt= 48 MxSgA2= 48.</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">-926.464869756046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.596704655769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131834899723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.881385230137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.284680574368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.896343016259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014957786122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.919748558768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023405542509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920924238811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001175680043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920982860244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058621433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920994904695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012044451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920948411379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046493316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920949458718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001047339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920949354206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950109371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000755165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950130363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950132153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950132434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950132434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.920950132454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-926.920950132</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.220153411586e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676538430499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.067442263130e+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=699680146.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244318 IEndB=      244318 NGot=   939524096 MDV=   250017023</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017023 LenY=   249942598</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=  37128 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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523340 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=699449831.</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= 37128 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.03D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.02D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.06D-01 4.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.12D-04 6.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.30D-08 8.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.31D-12 1.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.58D-16 1.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 655 with 147 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 222.48 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">281.992 3.119 187.848 9.147 14.589 197.613</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.262 7.285 332.308 19.148 55.574 405.437</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">PT5661.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T10:55:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.79052 -18.78942 -9.96523 -9.96393 -9.90799 -9.90747 -9.90481 -9.90464 -9.90449 -9.90423 -9.90333 -9.90280 -9.90172 -9.90125 -9.90069 -9.89976 -9.89828 -9.88998 -9.88002 -9.87788 -9.87645 -9.87419 -0.96724 -0.96613 -0.77985 -0.77519 -0.74163 -0.70738 -0.67968 -0.67725 -0.67611 -0.66505 -0.64913 -0.62535 -0.59128 -0.56815 -0.56239 -0.54650 -0.54235 -0.52631 -0.51636 -0.49175 -0.48988 -0.47659 -0.43493 -0.42368 -0.41948 -0.41573 -0.40609 -0.39959 -0.39314 -0.38427 -0.37682 -0.37406 -0.37277 -0.36288 -0.35646 -0.35256 -0.35114 -0.34394 -0.34299 -0.33468 -0.32484 -0.32157 -0.31577 -0.31396 -0.30713 -0.29687 -0.29400 -0.29204 -0.28858 -0.28254 -0.28234 -0.27560 -0.26260 -0.25794 -0.25109 -0.22624 -0.22468 -0.19188 -0.18689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.03884 -0.03732 -0.02594 -0.01877 0.03323 0.03408 0.06824 0.07801 0.08316 0.08788 0.09280 0.09871 0.10265 0.10718 0.11475 0.11954 0.12234 0.13708 0.13810 0.14338 0.14653 0.15221 0.15263 0.15691 0.15860 0.16171 0.16358 0.17240 0.17542 0.17829 0.18320 0.18409 0.18974 0.19421 0.19761 0.20193 0.20785 0.21286 0.21822 0.22149 0.22649 0.22830 0.23236 0.24468 0.24563 0.25406 0.26393 0.27269 0.28201 0.28688 0.29000 0.29432 0.29830 0.30178 0.30749 0.31170 0.31584 0.32352 0.32594 0.33460 0.33763 0.34235 0.34432 0.35453 0.35683 0.36364 0.37073 0.37403 0.37816 0.38393 0.38875 0.39610 0.40214 0.41289 0.41521 0.41859 0.42003 0.42983 0.43131 0.43283 0.43560 0.44073 0.44443 0.46131 0.46334 0.47030 0.47854 0.49053 0.49439 0.49899 0.50335 0.51557 0.52249 0.52753 0.53212 0.53878 0.55397 0.56000 0.58166 0.58667 0.59803 0.62025 0.62627 0.63582 0.64256 0.65856 0.66816 0.67006 0.68585 0.69620 0.70971 0.71522 0.71634 0.72660 0.74736 0.75280 0.75703 0.79147 0.81982 0.86308 0.87221 0.87738 0.90435 0.90777 0.91454 0.92088 0.92390 0.92663 0.94789 0.96448 0.97189 0.98204 0.99921 1.02211 1.03793 1.04097 1.05132 1.05402 1.05892 1.06580 1.08594 1.09940 1.10125 1.11927 1.12946 1.14310 1.15003 1.15825 1.16965 1.17175 1.19668 1.20054 1.22540 1.23895 1.24325 1.26574 1.28329 1.29863 1.32433 1.34632 1.37298 1.39776 1.41146 1.46720 1.48993 1.50515 1.57020 1.72555 1.72935 22.30260 22.35664 22.51278 22.54503 22.56407 22.57896 22.58478 22.59684 22.62234 22.63468 22.65016 22.67733 22.68505 22.70000 22.71233 22.71626 22.73701 22.74693 22.78997 22.79090 41.52219 41.52239</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.436496 -0.436603 -0.037786 -0.253251 -0.227941 -0.433590 -0.418170 0.547063 0.489312 -0.779557 -0.707112 -0.710416 -0.441717 -0.375835 -0.415956 -0.354666 -0.396906 -0.374105 -0.395859 -0.378190 0.275288 0.277395 0.198886 0.214825 0.209765 0.227842 0.224297 0.198171 0.211528 0.224571 0.224644 0.216156 0.214588 0.220022 0.207949 0.237635 0.202806 0.212600 0.227352 0.228560 0.229550 0.223640 0.216501 0.246919 0.215596 0.247134 0.352008 0.351554</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C 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="22">-0.084488 -0.085050 0.161100 -0.038427 -0.018176 0.018549 -0.008471 0.547063 0.489312 -0.114186 -0.064552 -0.057375 -0.214365 -0.147276 -0.186406 -0.131025 -0.180405 -0.127186 -0.180263 -0.131056 0.275288 0.277395</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">3.73776098e-01 3.01217063e-01 -1.07464320e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81992281e+02 3.11949125e+00 1.87848132e+02 9.14742810e+00 1.45887688e+01 1.97613348e+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">-14.2141 -7.4652 -0.0006 0.0004 0.0006 3.0118 13.6932 23.1288 30.5737</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">13.3961 22.8517 30.0075 47.9835 52.4872 64.8848 89.2150 107.1253 139.7622 149.8917 166.3424 175.4145 192.9501 213.8429 223.9545 235.0523 243.7829 258.2017 273.5937 328.8880 341.0002 347.9227 348.8406 369.8574 382.6710 392.0917 408.6019 410.1881 419.1063 456.8547 471.4591 508.0377 530.4111 537.4840 563.7983 624.7233 635.8761 641.6987 688.6358 720.1479 731.7513 741.1463 756.5574 791.1762 804.0218 806.7969 807.5685 822.6817 833.6688 836.2834 841.4996 886.3584 908.6920 927.3910 931.1833 957.1247 958.5742 981.4285 1000.4611 1002.7665 1013.3710 1016.7179 1035.7350 1051.5613 1067.7272 1085.0349 1093.0960 1104.4050 1124.5808 1132.4187 1142.2410 1144.0650 1158.4860 1177.9483 1180.4457 1201.5363 1206.8759 1229.5707 1243.7231 1245.4218 1248.2178 1261.3911 1287.3275 1293.5816 1300.6239 1320.2109 1326.5258 1337.0391 1344.6539 1353.6407 1360.6713 1385.1142 1388.8574 1390.3267 1393.5852 1397.2527 1426.2064 1426.8421 1466.9107 1471.1915 1473.6311 1474.8432 1479.5086 1484.7031 1487.7602 1495.6796 1501.1495 1501.7344 1595.0927 1596.8206 1624.1977 1625.0799 2925.6971 2964.3459 2968.4613 2974.8033 2981.3814 2986.1132 2990.4859 2991.9479 3033.8390 3035.1482 3065.4540 3067.5367 3072.6108 3079.9115 3083.7445 3097.5820 3104.0530 3106.4877 3121.0440 3128.2129 3131.3858 3138.7235 3165.6303 3167.8160 3581.1107 3582.3500</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.4869 4.4619 4.4536 4.0615 3.3647 4.0366 2.0949 2.7042 1.9885 3.4997 2.7190 2.5051 3.0195 3.1213 2.2410 1.3983 1.7288 1.9830 2.3783 2.8970 3.0457 1.1270 1.1645 4.0259 3.9626 3.5787 2.9204 2.9074 4.1361 3.3650 3.2253 3.3580 2.5411 4.0217 2.6758 3.3697 6.8844 4.2541 3.2794 2.3240 3.4528 2.7981 1.6700 1.9844 3.1218 1.4428 1.4073 3.1748 1.5414 1.7555 1.8692 2.1853 1.8911 1.4049 1.3632 1.3733 1.3612 2.1471 2.8494 2.8126 1.6508 1.7201 1.7425 1.9945 1.6381 2.0809 1.7531 1.4910 1.8636 2.2400 1.4625 1.3719 2.4665 1.1079 1.1099 2.1918 2.0526 1.4577 1.6845 2.5846 1.9166 1.3787 1.2058 1.3817 1.2804 1.2576 1.4166 1.3331 1.4312 1.4664 1.3310 1.3562 1.2617 2.7107 4.0251 1.3527 2.5766 2.5544 1.0566 1.0659 1.0475 1.0519 1.0598 1.0667 1.0877 1.1034 2.2915 2.6233 6.3687 6.2295 6.4585 6.4187 1.0809 1.0786 1.0696 1.0372 1.0391 1.0729 1.0417 1.0597 1.0962 1.0991 1.0992 1.0983 1.0989 1.1003 1.0997 1.0964 1.0868 1.0871 1.0890 1.0963 1.0961 1.0880 1.0950 1.0958 1.0660 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0004 0.0014 0.0024 0.0055 0.0055 0.0100 0.0098 0.0183 0.0229 0.0463 0.0443 0.0454 0.0662 0.0841 0.0662 0.0455 0.0605 0.0779 0.1049 0.1846 0.2087 0.0804 0.0835 0.3245 0.3419 0.3242 0.2873 0.2882 0.4280 0.4138 0.4224 0.5106 0.4212 0.6845 0.5011 0.7748 1.6401 1.0321 0.9163 0.7101 1.0893 0.9056 0.5632 0.7318 1.1890 0.5533 0.5408 1.2660 0.6312 0.7234 0.7799 1.0115 0.9200 0.7119 0.6965 0.7412 0.7369 1.2185 1.6804 1.6663 0.9988 1.0476 1.1013 1.2994 1.1003 1.4434 1.2342 1.0715 1.3886 1.6924 1.1243 1.0580 1.9503 0.9058 0.9112 1.8643 1.7615 1.2984 1.5352 2.3619 1.7594 1.2925 1.1773 1.3622 1.2761 1.2914 1.4687 1.4041 1.5246 1.5831 1.4519 1.5330 1.4339 3.0873 4.6057 1.5559 3.0879 3.0640 1.3396 1.3593 1.3402 1.3481 1.3668 1.3854 1.4185 1.4543 3.0423 3.4856 9.5471 9.3587 10.0382 9.9873 5.4511 5.5841 5.5531 5.4079 5.4416 5.6365 5.4886 5.5891 5.9448 5.9656 6.0857 6.0892 6.1123 6.1495 6.1615 6.1983 6.1696 6.1809 6.2498 6.3210 6.3324 6.3153 6.4652 6.4789 8.0544 8.0600</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">1.1990 0.3282 0.4754 0.3009 0.1265 0.0956 0.1181 0.0200 0.0994 0.3553 0.7791 0.1095 0.2679 0.9925 0.0055 0.1252 0.1361 0.1965 0.0423 0.3978 7.0660 95.3779 181.6319 7.5524 7.9256 3.0646 1.0583 1.7270 13.6338 2.0003 0.9366 10.1186 39.3027 8.0237 14.5927 5.2338 0.8270 2.6932 24.0125 4.5775 2.7108 0.2147 8.5462 43.7733 24.7083 22.0750 8.6967 1.9708 49.8671 25.7370 7.8986 12.2383 1.0192 0.2400 0.2322 0.3867 0.3198 1.1087 10.4413 3.5083 3.1540 3.9997 0.1260 8.8063 9.4743 1.7994 53.8918 13.6833 46.1837 89.5590 164.9566 219.0189 1.6995 8.0285 5.5257 1.9822 0.2232 4.3059 8.1597 40.7305 19.6114 3.3752 9.7858 11.9583 6.9428 7.3866 13.6946 9.0556 2.9864 6.3125 0.4687 1.7703 17.1421 14.1939 16.3775 28.0111 12.8020 10.2326 3.5993 3.6449 5.8923 6.4585 16.1270 7.0418 7.0159 20.8133 133.7544 63.2441 11.9596 7.4971 29.8230 30.8505 12.9689 21.9669 23.5383 35.4791 9.9406 37.7367 63.4962 8.5965 25.5050 24.4647 51.0560 43.2754 48.3929 67.0760 62.1841 27.9813 25.2307 21.2775 19.1744 22.2655 15.2949 10.3484 6.6243 8.3785 41.1765 37.9982</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 6 6 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 1 1</array>
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                        y3="0.815228"
                        z3="1.722413"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.407575"
                        y3="2.225164"
                        z3="0.530684"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.354425"
                        y3="2.188315"
                        z3="-1.403724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,10,6,7,15,16,13,14,19,20,17,18,5,9,8,22,21,3,4,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:48OOCCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s1s17s18;s2s19s20;s3;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
