<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="4.4002" y3="1.8316" z3="0.1034"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.2074"
                        y3="-0.4165"
                        z3="0.8911"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0467"
                        y3="1.0365"
                        z3="-0.0214"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4982"
                        y3="-0.3228"
                        z3="-0.4960"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0317"
                        y3="-0.5436"
                        z3="-0.1158"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.5125"
                        y3="0.9115"
                        z3="-0.5008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5495"
                        y3="-1.3129"
                        z3="-0.0036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.8856"
                        y3="-0.5854"
                        z3="-0.2901"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8393"
                        y3="0.5921"
                        z3="-0.7272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2394"
                        y3="2.1364"
                        z3="-0.7266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2651"
                        y3="2.0029"
                        z3="-0.4364"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4537"
                        y3="-1.9418"
                        z3="-0.5473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9821"
                        y3="1.2575"
                        z3="1.5104"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2788"
                        y3="0.3770"
                        z3="-0.2775"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9428"
                        y3="-0.8802"
                        z3="0.7649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9413"
                        y3="-2.0423"
                        z3="-0.8967"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.7906"
                        y3="-0.9362"
                        z3="-0.3322"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.2793"
                        y3="-2.3593"
                        z3="0.8185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1193"
                        y3="1.4084"
                        z3="0.1641"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1132"
                        y3="-1.1937"
                        z3="0.0535"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.4317"
                        y3="1.1398"
                        z3="0.5593"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9275"
                        y3="-0.1592"
                        z3="0.5065"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5419"
                        y3="-0.3493"
                        z3="-1.5981"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.0681"
                        y3="-0.5057"
                        z3="0.9775"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5556"
                        y3="1.1073"
                        z3="-1.5810"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4154"
                        y3="-1.5250"
                        z3="1.0631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4962"
                        y3="-2.2660"
                        z3="-0.5404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2648"
                        y3="-0.9526"
                        z3="-1.2548"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.8347"
                        y3="0.4783"
                        z3="-1.8218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.3907"
                        y3="2.0793"
                        z3="-1.8123"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5870"
                        y3="3.1297"
                        z3="-0.4184"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.4518"
                        y3="2.2785"
                        z3="0.6084"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.7977"
                        y3="2.7457"
                        z3="-1.0442"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.2307"
                        y3="-2.6443"
                        z3="0.2672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.1184"
                        y3="-2.3080"
                        z3="-1.4095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.5820"
                        y3="0.5298"
                        z3="2.0631"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.3649"
                        y3="2.2509"
                        z3="1.7713"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.9663"
                        y3="1.1937"
                        z3="1.9087"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.6145"
                        y3="-0.5463"
                        z3="1.7550"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.8588"
                        y3="-0.3254"
                        z3="0.5296"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.3129"
                        y3="-3.0212"
                        z3="-0.5698"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.0549"
                        y3="-2.0166"
                        z3="-1.9885"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.0580"
                        y3="2.7252"
                        z3="-0.0688"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.4249"
                        y3="-2.9603"
                        z3="1.1439"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.6073"
                        y3="-2.7266"
                        z3="-0.1594"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.0929"
                        y3="-2.5321"
                        z3="1.5307"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.7760"
                        y3="2.4374"
                        z3="0.2108"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.5051"
                        y3="-2.2063"
                        z3="-0.0080"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.0639"
                        y3="1.9538"
                        z3="0.9043"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.3824"
                        y3="-1.3678"
                        z3="0.7890"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 28 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/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;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-10766.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=000066410.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">6 43 22 50 4 6 10 13 5 7 23 9 12 24 8 25 8 26 27 15 28 11 14 29 11 30 31 32 33 16 34 35 36 37 38 17 19 18 39 40 17 41 42 20 44 45 46 21 47 22 48 22 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4141 0.9723 1.361 0.9726 1.5407 1.5473 1.5358 1.549 1.531 1.5258 1.1033 1.5564 1.5417 1.0985 1.557 1.0986 1.5481 1.0958 1.0952 1.5224 1.0997 1.5507 1.5234 1.1005 1.538 1.0977 1.0966 1.0965 1.0976 1.5314 1.0985 1.0976 1.0931 1.0961 1.093 1.4105 1.4019 1.5178 1.0952 1.0965 1.5045 1.0969 1.098 1.4015 1.0941 1.0949 1.095 1.3967 1.0858 1.3923 1.0875 1.3914 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 22 4 4 4 6 6 10 3 3 3 5 5 7 4 4 4 9 9 12 1 1 1 3 3 8 4 4 4 8 8 26 6 6 6 7 7 15 5 5 5 11 11 14 3 3 3 11 11 30 9 9 9 10 10 32 5 5 5 16 16 34 3 3 3 36 36 37 9 9 17 8 8 8 18 18 39 12 12 12 17 17 41 14 14 16 15 15 15 44 44 45 14 14 21 17 17 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">43 50 6 10 13 10 13 13 5 7 23 7 23 23 9 12 24 12 24 24 3 8 25 8 25 25 8 26 27 26 27 27 7 15 28 15 28 28 11 14 29 14 29 29 11 30 31 30 31 31 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 19 19 18 39 40 39 40 40 17 41 42 41 42 42 16 20 20 44 45 46 45 46 46 21 47 47 22 48 48 22 49 49 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">107.542 108.9321 99.8194 107.6535 114.5598 114.4284 110.9425 109.2666 113.0635 103.1677 108.3487 119.0959 106.4122 106.2302 109.4673 111.2773 109.2208 112.0644 108.3584 106.3349 114.1893 114.6641 106.2309 105.2332 109.1111 107.1568 103.2974 110.8196 111.902 112.1313 111.1169 107.6215 105.6658 116.51 106.5554 112.3401 107.6408 107.6869 112.5191 108.0487 108.2361 115.0244 106.2037 106.4372 111.431 110.1479 110.6732 108.4779 109.6134 106.345 113.9412 110.1388 109.4 108.936 108.1449 105.9561 115.4186 107.9721 110.9977 108.9299 107.7699 105.2641 112.4661 110.4946 113.0047 106.9372 106.6745 106.9025 117.574 123.7557 118.663 111.5388 111.0556 109.4783 109.3666 108.3878 106.8672 114.4891 108.6422 109.0165 110.6741 107.3066 106.3902 119.6183 120.1854 120.0595 111.8798 111.2095 109.9665 108.3787 107.4636 107.7814 120.7317 121.416 117.8522 120.3276 119.7068 119.9645 120.2406 119.4954 120.2635 120.0988 120.0581 119.8424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="176">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="176">43 43 43 50 50 6 6 6 10 10 10 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 10 10 10 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 9 9 9 24 24 24 1 1 1 3 3 3 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 7 7 7 28 28 28 5 5 5 14 14 14 29 29 29 5 5 11 11 29 29 3 3 3 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 9 9 19 19 9 9 17 17 8 8 8 39 39 39 40 40 40 12 12 41 41 42 42 14 14 16 16 14 14 47 47 17 17 48 48 19 19 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="176">1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="176">6 6 6 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="176">3 8 25 20 21 5 7 23 5 7 23 5 7 23 1 8 25 1 8 25 1 8 25 11 30 31 11 30 31 11 30 31 36 37 38 36 37 38 36 37 38 9 12 24 9 12 24 9 12 24 8 26 27 8 26 27 8 26 27 11 14 29 11 14 29 11 14 29 16 34 35 16 34 35 16 34 35 7 15 28 7 15 28 7 15 28 6 15 28 6 15 28 6 15 28 18 39 40 18 39 40 18 39 40 10 32 33 10 32 33 10 32 33 17 19 17 19 17 19 9 32 33 9 32 33 9 32 33 17 41 42 17 41 42 17 41 42 16 20 16 20 21 47 21 47 44 45 46 44 45 46 44 45 46 14 20 14 20 14 20 22 48 22 48 22 49 22 49 2 21 2 21 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="176">-56.7957 -178.3442 63.5078 0.267 179.9678 177.8068 47.8357 -64.4987 -62.4886 167.5403 55.2058 59.2571 -70.714 176.9515 -162.9374 -36.3216 78.3818 82.4397 -150.9445 -36.2412 -41.7459 84.8698 -160.4268 57.4305 -63.013 179.675 167.3757 46.9323 -70.3798 -67.5504 172.0062 54.6941 61.9658 -178.6203 -58.8911 -50.0997 69.3142 -170.9565 -177.1742 -57.7602 61.969 58.4337 -177.1484 -60.0569 179.7858 -55.7963 61.2952 -60.3884 64.0294 -178.879 -40.807 79.4594 -160.4117 -167.0085 -46.7421 73.3868 73.073 -166.6606 -46.5317 -49.3842 -177.4613 67.6592 -173.3416 58.5813 -56.2981 69.6411 -58.436 -173.3155 -149.8186 88.0567 -26.8387 -26.8787 -149.0034 96.1011 91.3466 -30.7781 -145.6735 138.5468 13.0232 -107.1404 12.2228 -113.3008 126.5356 -103.8299 130.6465 10.4829 17.2794 145.336 -96.2812 -102.0865 25.97 144.3528 137.4228 -94.5206 23.8621 -176.5762 61.1504 -56.6215 61.3359 -60.9376 -178.7094 -57.0197 -179.2932 62.935 47.9578 -74.7942 169.1295 172.2693 49.5174 -66.5589 -70.2883 166.9597 50.8834 -44.1714 136.8269 -170.8026 10.1957 71.8871 -107.1146 -52.4014 71.0058 -174.2688 69.0188 -167.574 -52.8486 -175.255 -51.8478 62.8776 -20.0784 -144.3487 100.1035 101.5323 -22.7381 -138.2858 -144.7532 90.9764 -24.5713 -3.4924 -179.2444 175.5617 -0.1903 179.8399 -0.1544 0.8483 -179.1459 -64.8647 56.4878 175.7963 58.3753 179.7277 -60.9638 174.5398 -64.1077 55.2008 37.5417 -146.7008 160.7247 -23.5179 -83.5866 92.1708 -0.673 178.9499 -176.4061 3.2167 -0.6495 179.6103 179.345 -0.3952 -179.4157 0.8828 0.9624 -178.7391 -179.9272 -0.2256 -0.1891 179.5126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="176">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 17766 NPrTT= 88956 LenC2= 15627 LenP2D= 49592.</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= 276 RedAO= T EigKep= 3.89D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 300</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="333">2.77888 1.87180 2.66501 1.86935 2.95193 2.95270 2.92665 2.93024 2.91275 2.92616 2.11166 2.97604 2.95624 2.09500 2.98016 2.10693 2.96743 2.09386 2.08689 2.92475 2.09653 2.92951 2.88417 2.10921 2.93087 2.09991 2.09806 2.09301 2.09374 2.94813 2.08940 2.09285 2.08235 2.08829 2.08478 2.69238 2.67468 2.91877 2.09235 2.08779 2.86452 2.08947 2.09824 2.66752 2.09035 2.09234 2.08947 2.66705 2.06820 2.67478 2.07700 2.66698 2.06731 1.89290 1.93100 1.73204 1.88811 1.98209 2.00683 1.91993 1.92877 1.97980 1.80590 1.85190 2.09835 1.85089 1.86115 1.89842 1.96076 1.90332 1.94343 1.86539 1.88975 2.01803 1.92248 1.89532 1.85312 1.87312 1.89832 1.81589 1.93120 1.96628 1.92692 1.95738 1.86733 1.82818 2.00753 1.87779 1.98881 1.89725 1.86001 1.96758 1.89344 1.84626 1.99592 1.86627 1.88662 1.94046 1.90296 1.94051 1.90573 1.90519 1.86728 1.97024 1.91153 1.90613 1.90943 1.90720 1.85579 1.98812 1.90345 1.91387 1.90539 1.88950 1.85914 1.95247 1.92156 1.95718 1.86345 1.88300 1.88233 2.03298 2.17926 2.07064 1.95717 1.91753 1.90163 1.91422 1.92130 1.84885 1.95906 1.92279 1.88670 1.94250 1.89175 1.85702 2.04059 2.10187 2.14054 1.94844 1.93679 1.93896 1.87808 1.87887 1.87970 2.11765 2.09730 2.06823 2.09274 2.08862 2.10182 2.08279 2.12320 2.07719 2.14163 2.04090 2.10066 -1.10734 3.07553 0.99838 0.00252 -3.14122 3.12574 0.82340 -1.13242 -1.05865 2.92219 0.96636 1.08923 -1.21311 3.11425 -2.79328 -0.65569 1.37221 1.48066 -2.66493 -0.63704 -0.71009 1.42751 -2.82778 0.99503 -1.10695 3.12165 2.91215 0.81017 -1.24441 -1.18487 2.99632 0.94174 1.06046 3.12949 -1.05789 -0.86277 1.20626 -2.98112 -3.09732 -1.02829 1.06752 0.99839 -3.12512 -1.03001 -3.13597 -0.97629 1.11882 -1.02723 1.13245 -3.05563 -0.68423 1.38531 -2.80841 -2.91470 -0.84515 1.24431 1.26482 -2.94882 -0.85936 -0.89691 -3.12578 1.13676 -3.06687 0.98744 -1.03320 1.15572 -1.07314 -3.09379 -2.37696 1.77303 -0.25658 -0.24258 -2.37578 1.87780 1.80327 -0.32993 -2.35954 2.45123 0.25416 -1.81520 0.25420 -1.94287 2.27095 -1.75664 2.32948 0.26012 0.26009 2.46880 -1.74309 -1.81239 0.39633 2.46762 2.39017 -1.68430 0.38700 -3.00769 1.14196 -0.87631 1.16400 -0.96954 -2.98781 -0.92841 -3.06196 1.20296 0.89765 -1.23441 3.02298 3.07139 0.93934 -1.08646 -1.12408 3.02705 1.00125 -0.86485 2.24984 -3.07747 0.03722 1.12945 -2.03904 -0.94992 1.18331 -3.07465 1.15042 -2.99953 -0.97430 -3.09697 -0.96373 1.06149 -0.64381 -2.81902 1.44168 1.48832 -0.68689 -2.70937 -2.77766 1.33032 -0.69216 -0.04973 3.11240 3.11702 -0.00404 -3.11417 0.02974 -0.00001 -3.13928 -1.05246 1.04254 3.13326 1.08297 -3.10523 -1.01451 3.11060 -1.07760 1.01312 0.83348 -2.32914 2.99776 -0.16487 -1.24906 1.87150 0.00362 -3.13943 -3.11623 0.02391 0.00444 -3.13945 -3.13943 -0.00013 3.14027 0.00090 0.00015 -3.13923 3.13880 -0.00488 -0.00055 3.13895</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000008 0.006963 0.001310</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.017083e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">6 43 22 50 4 6 10 13 5 7 23 9 12 24 8 25 8 26 27 15 28 11 14 29 11 30 31 32 33 16 34 35 36 37 38 17 19 18 39 40 17 41 42 20 44 45 46 21 47 22 48 22 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4705 0.9905 1.4103 0.9892 1.5621 1.5626 1.5487 1.5507 1.5414 1.5484 1.1175 1.5748 1.5644 1.1086 1.5772 1.1149 1.5702 1.108 1.1043 1.5477 1.1094 1.5502 1.5262 1.1162 1.5509 1.1112 1.1102 1.1076 1.1079 1.5601 1.1057 1.1075 1.1019 1.1051 1.1032 1.4247 1.4154 1.5445 1.1072 1.1048 1.5159 1.1057 1.1103 1.4116 1.1062 1.1072 1.1057 1.4113 1.0945 1.4154 1.0991 1.4113 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 22 4 4 4 6 6 10 3 3 3 5 5 7 4 4 4 9 9 12 1 1 1 3 3 8 4 4 4 8 8 26 6 6 6 7 7 15 5 5 5 11 11 14 3 3 3 11 11 30 9 9 9 10 10 32 5 5 5 16 16 34 3 3 3 36 36 37 9 9 17 8 8 8 18 18 39 12 12 12 17 17 41 14 14 16 15 15 15 44 44 45 14 14 21 17 17 22 19 19 22 2 2 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">43 50 6 10 13 10 13 13 5 7 23 7 23 23 9 12 24 12 24 24 3 8 25 8 25 25 8 26 27 26 27 27 7 15 28 15 28 28 11 14 29 14 29 29 11 30 31 30 31 31 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 19 19 18 39 40 39 40 40 17 41 42 41 42 42 16 20 20 44 45 46 45 46 46 21 47 47 22 48 48 22 49 49 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">108.4573 110.636 99.2438 108.1822 113.5561 114.9858 109.9949 110.5185 113.4385 103.4624 106.0994 120.2296 106.0492 106.6414 108.7759 112.3454 109.0494 111.3477 106.8787 108.2735 115.6202 110.1439 108.5939 106.1715 107.3323 108.7717 104.0374 110.6453 112.6713 110.4 112.1519 106.99 104.7489 115.0227 107.58 113.9568 108.6978 106.5778 112.7303 108.489 105.7784 114.3609 106.9302 108.0965 111.1735 109.0354 111.1826 109.1882 109.1641 106.9886 112.8724 109.52 109.2154 109.4049 109.2801 106.3367 113.91 109.0607 109.6521 109.1619 108.2688 106.5255 111.8568 110.104 112.1399 106.7698 107.897 107.8415 116.4752 124.8689 118.6384 112.1417 109.8618 108.9589 109.6797 110.0851 105.9216 112.2363 110.1699 108.1131 111.292 108.3948 106.3944 116.9166 120.4309 122.6415 111.6395 110.9673 111.0929 107.6047 107.6545 107.6998 121.3328 120.1646 118.5025 119.9023 119.6737 120.4239 119.3341 121.6551 119.0106 122.7098 116.9294 120.3607</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="175">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="175">43 43 43 50 50 6 6 6 10 10 10 13 13 13 4 4 4 10 10 10 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 10 10 10 3 3 3 7 7 7 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 9 9 9 24 24 24 1 1 1 3 3 3 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 7 7 7 28 28 28 5 5 5 14 14 14 29 29 29 5 5 11 11 29 29 3 3 3 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 9 9 19 19 9 9 17 17 8 8 8 39 39 39 40 40 40 12 12 41 41 42 42 14 14 16 16 14 14 47 47 17 17 48 48 19 19 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="175">1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="175">6 6 6 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="175">3 8 25 20 21 5 7 23 5 7 23 5 7 23 1 8 25 1 8 25 1 8 25 11 30 31 11 30 31 11 30 31 36 37 38 36 37 38 36 37 38 9 12 24 9 12 24 9 12 24 8 26 27 8 26 27 8 26 27 11 14 29 11 14 29 11 14 29 16 34 35 16 34 35 16 34 35 7 15 28 7 15 28 7 15 28 6 15 28 6 15 28 6 15 28 18 39 40 18 39 40 18 39 40 10 32 33 10 32 33 10 32 33 17 19 17 19 17 19 9 32 33 9 32 33 9 32 33 17 41 42 17 41 42 17 41 42 16 20 16 20 21 47 21 47 44 45 46 44 45 46 44 45 46 14 20 14 20 14 20 22 48 22 48 22 49 22 49 2 21 2 21 2 20 2</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="4.4002" y3="1.8316" z3="0.1034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.2074"
                                 y3="-0.4165"
                                 z3="0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.0467"
                                 y3="1.0365"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4982"
                                 y3="-0.3228"
                                 z3="-0.4960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0317"
                                 y3="-0.5436"
                                 z3="-0.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.5125"
                                 y3="0.9115"
                                 z3="-0.5008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5495"
                                 y3="-1.3129"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.8856"
                                 y3="-0.5854"
                                 z3="-0.2901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8393"
                                 y3="0.5921"
                                 z3="-0.7272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2394"
                                 y3="2.1364"
                                 z3="-0.7266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2651"
                                 y3="2.0029"
                                 z3="-0.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.4537"
                                 y3="-1.9418"
                                 z3="-0.5473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9821"
                                 y3="1.2575"
                                 z3="1.5104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.2788"
                                 y3="0.3770"
                                 z3="-0.2775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.9428"
                                 y3="-0.8802"
                                 z3="0.7649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9413"
                                 y3="-2.0423"
                                 z3="-0.8967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.7906"
                                 y3="-0.9362"
                                 z3="-0.3322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.2793"
                                 y3="-2.3593"
                                 z3="0.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1193"
                                 y3="1.4084"
                                 z3="0.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.1132"
                                 y3="-1.1937"
                                 z3="0.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.4317"
                                 y3="1.1398"
                                 z3="0.5593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9275"
                                 y3="-0.1592"
                                 z3="0.5065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5419"
                                 y3="-0.3493"
                                 z3="-1.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.0681"
                                 y3="-0.5057"
                                 z3="0.9775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5556"
                                 y3="1.1073"
                                 z3="-1.5810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4154"
                                 y3="-1.5250"
                                 z3="1.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.4962"
                                 y3="-2.2660"
                                 z3="-0.5404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2648"
                                 y3="-0.9526"
                                 z3="-1.2548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.8347"
                                 y3="0.4783"
                                 z3="-1.8218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.3907"
                                 y3="2.0793"
                                 z3="-1.8123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.5870"
                                 y3="3.1297"
                                 z3="-0.4184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.4518"
                                 y3="2.2785"
                                 z3="0.6084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.7977"
                                 y3="2.7457"
                                 z3="-1.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.2307"
                                 y3="-2.6443"
                                 z3="0.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.1184"
                                 y3="-2.3080"
                                 z3="-1.4095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.5820"
                                 y3="0.5298"
                                 z3="2.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.3649"
                                 y3="2.2509"
                                 z3="1.7713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.9663"
                                 y3="1.1937"
                                 z3="1.9087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.6145"
                                 y3="-0.5463"
                                 z3="1.7550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.8588"
                                 y3="-0.3254"
                                 z3="0.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.3129"
                                 y3="-3.0212"
                                 z3="-0.5698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.0549"
                                 y3="-2.0166"
                                 z3="-1.9885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.0580"
                                 y3="2.7252"
                                 z3="-0.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.4249"
                                 y3="-2.9603"
                                 z3="1.1439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.6073"
                                 y3="-2.7266"
                                 z3="-0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.0929"
                                 y3="-2.5321"
                                 z3="1.5307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.7760"
                                 y3="2.4374"
                                 z3="0.2108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.5051"
                                 y3="-2.2063"
                                 z3="-0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.0639"
                                 y3="1.9538"
                                 z3="0.9043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.3824"
                                 y3="-1.3678"
                                 z3="0.7890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.593027 2.963210 4.703949 0.000000 2.843564 11.160551 3.560815 3.710234 5.000783 2.618768 2.550629 1.522368 6.150342 5.003960 6.072694 5.654297 3.727100 7.403962 0.000000 7.498128 4.902965 5.113639 3.866187 2.597814 6.214950 4.636479 6.036827 2.860629 5.254267 4.402859 1.531383 5.663557 2.519986 7.176505 0.000000 7.717387 3.666207 5.233318 4.335539 2.857681 6.570502 5.363446 6.685543 2.509840 5.083043 3.876508 2.553155 5.566521 1.410470 7.811033 1.504469 0.000000 4.341408 11.650065 4.763044 4.491320 5.630896 3.944650 3.036875 2.513586 6.966866 6.238545 7.165468 5.908215 4.942823 8.112548 1.517841 7.428288 8.274818 0.000000 7.531644 3.659939 5.182690 4.975348 3.717183 6.683545 6.290381 7.297271 2.580535 4.507948 2.976657 4.339972 5.278217 1.401869 8.402149 3.797408 2.418989 9.228233 0.000000 9.035093 2.385642 6.551623 5.705105 4.198987 7.930348 6.664011 8.029252 3.810117 6.352043 5.026542 3.783194 6.729311 2.437557 9.089307 2.517966 1.401550 9.495415 2.787650 0.000000 8.870676 2.384381 6.505194 6.198110 4.817835 8.017870 7.420899 8.536702 3.854918 5.899841 4.370002 5.152214 6.485004 2.432504 9.591867 4.295089 2.792447 10.325425 1.396683 2.408838 0.000000 9.546296 1.360979 7.095621 6.505489 5.012852 8.567068 7.582661 8.859286 4.335879 6.694847 5.225104 4.929812 7.124425 2.813855 9.899971 3.799003 2.423528 10.445887 2.417477 1.392294 1.391404 0.000000 3.977601 8.139551 2.158992 1.103284 2.125011 2.583979 2.118068 2.694353 2.704591 2.651362 3.185536 2.760916 3.526805 4.107219 4.175134 3.935847 4.551649 4.883463 5.284093 5.951550 6.523472 6.805778 0.000000 5.117883 6.140556 2.801528 2.158229 1.098500 4.124866 2.909632 4.152699 2.169312 3.405026 2.886347 2.129809 2.756116 2.690981 5.029371 3.063110 3.051664 5.661784 3.692590 4.205943 4.682261 4.894453 3.041427 0.000000 2.018703 10.185746 2.171208 2.730441 4.158143 1.098648 3.059051 2.154195 4.506612 2.674664 4.087781 5.141987 3.472062 6.022680 3.373089 6.372139 6.783041 4.554784 6.905818 8.171700 8.269154 8.827495 2.485350 4.720052 0.000000 4.015871 8.695461 2.805951 2.171942 2.834603 3.096118 1.095818 2.208050 4.275554 4.241680 4.677570 3.316451 2.851339 5.239306 2.625346 4.805127 5.421806 2.992960 6.328186 6.614505 7.364628 7.489552 3.037640 2.685902 3.901323 0.000000 4.563992 9.012352 3.373117 2.184949 3.036562 3.336306 1.095169 2.194880 4.396497 4.582067 5.085184 2.967670 4.109152 5.463990 3.100016 4.457398 5.455453 3.098542 6.747694 6.722106 7.797731 7.787550 2.388128 3.460970 3.685693 1.768282 0.000000 3.100776 10.703236 3.224556 2.937091 4.402697 2.146937 2.153502 1.099670 5.358759 4.355911 5.470352 4.872711 4.212077 6.748456 2.131693 6.311209 7.115485 2.703070 7.881150 8.482963 9.126785 9.393085 2.809984 4.894579 2.202852 3.020030 2.315887 0.000000 5.739512 6.084932 3.443181 2.800344 2.169185 4.564083 4.238757 5.075312 1.100509 2.872394 2.137331 2.761593 4.432276 2.116731 6.474260 2.904100 2.836417 7.239071 3.166746 4.130484 4.364130 4.751673 2.526498 3.064639 4.441662 4.785291 4.502007 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6867415 0.1389697 0.1236990</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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                            dictRef="cc:occupation"
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                  </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="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3455 -1.2718 -1.5286</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0183</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.9960 -121.2970 -134.3950</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.5734 -1.5639 -0.9854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.1000 14.5990 1.5010 10.5734 -1.5639 -0.9854</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.1494 30.7363 -12.3292 -44.6884 -79.1652 -25.6978 -1.2349 0.2571 -0.4330 -1.3560</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9876.2847 -1724.7203 -576.7320 406.0274 -23.6313 175.2189 2.4621 -20.1551 -3.0266 -1618.5137 -1685.7114 -399.5768 -48.3817 -50.3150 12.8359</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.494475"
                                 y3="1.77151"
                                 z3="0.007696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.325135"
                                 y3="-0.382972"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
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                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.585420 2.966848 4.799046 0.000000 2.760663 11.328093 3.587169 3.769623 5.079276 2.635868 2.614266 1.547663 6.212087 5.043846 6.117366 5.796358 3.676016 7.495492 0.000000 7.545476 5.047985 5.105574 3.839687 2.619074 6.176718 4.697117 6.075421 2.792201 5.177091 4.340993 1.560062 5.762310 2.506611 7.303547 0.000000 7.853124 3.756471 5.293953 4.370204 2.909671 6.614618 5.458649 6.781365 2.509561 5.089956 3.880728 2.553724 5.720371 1.424732 7.961205 1.515870 0.000000 4.272117 11.951301 4.865174 4.642059 5.821643 3.995608 3.183876 2.565681 7.140964 6.354203 7.305182 6.175946 4.972197 8.327219 1.544530 7.709848 8.559755 0.000000 7.649903 3.701936 5.204275 4.989972 3.713868 6.719072 6.328494 7.355692 2.608155 4.529308 2.985759 4.321847 5.330552 1.415376 8.448208 3.808869 2.442564 9.389426 0.000000 9.183249 2.479861 6.618367 5.736063 4.234341 7.983243 6.747916 8.122687 3.824237 6.375293 5.045402 3.752539 6.888969 2.461648 9.235872 2.568805 1.411587 9.776087 2.818177 0.000000 9.012493 2.404910 6.550485 6.227109 4.829913 8.073496 7.475869 8.613279 3.894926 5.938795 4.396058 5.131913 6.572467 2.464275 9.664197 4.347084 2.832483 10.516731 1.411334 2.452476 0.000000 9.697662 1.410284 7.155126 6.534490 5.032656 8.624949 7.650795 8.945598 4.362347 6.728943 5.248925 4.895142 7.255806 2.838837 10.012431 3.857406 2.447059 10.685422 2.436254 1.415425 1.411327 0.000000 4.032409 8.202094 2.158042 1.117479 2.139414 2.575306 2.153421 2.745913 2.697725 2.658966 3.203269 2.811671 3.526065 4.102311 4.250640 3.824999 4.529589 5.050575 5.302200 5.936674 6.550633 6.811645 0.000000 5.212707 6.226005 2.825021 2.172662 1.108629 4.164364 2.976446 4.225755 2.173240 3.408559 2.859202 2.182681 2.793303 2.724425 5.113838 3.210807 3.180241 5.869187 3.641907 4.304004 4.663312 4.930358 3.063941 0.000000 2.109726 10.237288 2.173184 2.732969 4.160618 1.114928 3.077786 2.205083 4.476674 2.682661 4.099473 5.168865 3.476533 6.000409 3.438867 6.236830 6.747822 4.641645 6.913298 8.149085 8.289604 8.828514 2.445827 4.734012 0.000000 4.041898 8.858063 2.846246 2.198869 2.896559 3.117438 1.108048 2.215020 4.342804 4.296682 4.731767 3.422627 2.851845 5.340386 2.655622 4.969048 5.587404 3.120108 6.372710 6.763926 7.433101 7.597524 3.082958 2.774069 3.928559 0.000000 4.612122 9.123118 3.426085 2.221512 3.082484 3.370297 1.104327 2.234461 4.452916 4.653313 5.152377 3.047043 4.123688 5.529138 3.195003 4.510558 5.534381 3.283305 6.791929 6.783215 7.850692 7.840344 2.454511 3.530545 3.721597 1.778320 0.000000 3.096114 10.877634 3.305079 3.032149 4.508060 2.185288 2.193949 1.109449 5.463986 4.470027 5.592955 5.011760 4.230333 6.862418 2.146147 6.353210 7.229032 2.709401 7.995997 8.593624 9.253469 9.511963 2.923771 5.004814 2.287355 3.039203 2.376444 0.000000 5.762047 6.209050 3.396562 2.757335 2.163753 4.499182 4.220576 5.058803 1.116159 2.828926 2.157972 2.768789 4.436653 2.152521 6.475151 2.743527 2.808142 7.349385 3.283384 4.143435 4.483779 4.821409 2.446598 3.065368 4.325006 4.799782 4.501069 5.361374 0.000000 3.679763 8.494521 2.180765 2.768207 3.425126 2.769469 4.055665 4.010978 2.874013 1.111233 2.184740 4.634164 3.500999 4.304192 5.337452 5.222790 5.314397 6.572309 5.002944 6.643169 6.398100 7.101461 2.432881 4.076823 2.366315 4.769498 4.721113 4.325571 2.666712 0.000000 3.274199 8.747740 2.207612 3.505266 4.044623 2.991232 4.633313 4.445783 3.531715 1.110245 2.183693 5.532830 2.762160 4.760643 5.397642 6.224559 6.001839 6.830809 5.071264 7.214416 6.460822 7.406553 3.696022 4.246270 3.090215 5.020735 5.558783 5.072038 3.830465 1.785619 0.000000 5.009917 6.438034 2.859362 3.424680 2.931135 4.363720 4.729192 5.305707 2.185743 2.184847 1.107590 4.366233 2.810742 2.795139 6.251216 4.793706 4.127624 7.462947 2.843066 5.130946 4.169439 5.144241 3.962184 2.750383 4.729005 4.787299 5.555698 6.096783 3.080036 3.095327 2.481249 0.000000 5.546746 6.567553 3.510578 3.930262 3.548246 4.780692 5.441663 5.894604 2.182060 2.183491 1.107942 4.764927 4.106723 2.854028 7.096007 4.825952 4.201913 8.315860 2.929692 5.234795 4.280657 5.263158 3.973043 3.872677 4.728616 5.818221 6.117523 6.437278 2.459363 2.484099 2.515298 1.773312 0.000000 6.719008 6.202864 4.513113 3.167474 2.190803 5.452549 3.385568 4.946034 3.419865 5.206952 4.706638 1.105654 4.805722 3.568140 5.852236 2.188290 3.008188 6.061497 4.782520 3.937265 5.425872 5.066833 3.639417 2.298958 5.843409 3.282954 3.182237 5.392035 3.796720 5.518178 6.212227 4.875525 5.567794 0.000000 6.179449 7.111415 4.118915 2.570668 2.199832 4.754578 2.903538 4.266991 3.235249 4.712284 4.534154 1.107478 4.953958 3.872381 5.478326 2.177959 3.462382 5.712714 5.270570 4.657917 6.131585 5.871166 2.487996 2.995287 4.840983 3.385846 2.440383 4.397764 3.095721 4.673917 5.806003 5.075374 5.300035 1.773575 0.000000 2.973090 9.115654 2.211570 2.891179 3.561412 2.732365 2.736883 2.854614 4.466460 3.518726 4.109066 4.773495 1.101914 5.504661 2.945190 6.117776 6.239575 4.125962 6.131841 7.382935 7.296755 7.849379 3.887845 3.104106 3.804930 2.255808 3.794318 3.961680 5.167077 4.357661 3.780642 3.816330 5.150980 4.790036 5.045352 0.000000 2.684222 9.221466 2.191757 3.553362 4.156699 2.869343 3.992216 3.800899 4.451868 2.780958 3.502207 5.640481 1.105082 5.521527 4.090341 6.737970 6.581540 5.514889 5.856549 7.716805 7.110578 7.944665 4.338187 3.804770 3.743064 3.841072 5.093073 4.801509 5.145442 3.754805 2.535829 3.108923 4.327557 5.895182 5.998358 1.771469 0.000000 3.985994 7.602892 2.216111 2.891513 2.863070 3.523456 3.536635 4.068001 3.305784 2.832773 2.797511 4.291132 1.103232 4.104689 4.593973 5.313792 5.046816 5.750938 4.491442 6.095164 5.647875 6.350008 3.876724 2.211542 4.350257 3.198930 4.522717 5.085270 4.232113 3.873848 3.120299 2.203781 3.800922 4.425119 4.887826 1.782834 1.784766 0.000000 2.879057 10.966228 3.499347 3.855793 4.965414 2.932703 2.831203 2.187616 6.107285 4.985976 5.922186 5.809845 3.118876 7.284501 1.107240 7.323748 7.812607 2.182518 8.114383 9.018813 9.286739 9.689353 4.578118 4.764517 3.940069 2.475668 3.598392 3.072829 6.554479 5.499060 5.255681 5.860374 6.942967 5.749551 5.695197 2.196391 3.489040 3.963241 0.000000 2.425327 12.178713 4.035232 4.502054 5.900932 2.801410 3.547862 2.174149 6.874688 5.338572 6.586163 6.725683 4.157772 8.232864 1.104816 8.190391 8.807031 2.185913 9.126010 10.114181 10.397597 10.839867 4.859799 5.974011 3.471213 3.700435 4.143869 2.522835 7.084700 5.564673 5.510468 6.741609 7.485128 6.868848 6.384728 3.549207 4.308591 5.182986 1.765715 0.000000 8.453212 5.071754 6.070612 4.715510 3.545588 7.070051 5.338706 6.787596 3.884830 6.252318 5.429174 2.201353 6.659327 3.439692 7.938195 1.105712 2.176633 8.160477 4.613852 2.689611 4.887959 4.098464 4.710183 4.007033 7.150831 5.531540 4.977555 7.009809 3.829510 6.290630 7.306043 5.820384 5.912760 2.408705 2.626716 6.900008 7.675442 6.190933 7.970693 8.882030 0.000000 7.569428 5.587687 5.215864 3.976770 3.035994 6.157795 4.944248 6.159738 2.894797 5.103367 4.385175 2.178008 6.125452 2.860734 7.520858 1.110344 2.143128 7.967609 4.160589 3.188954 4.792447 4.397307 3.647695 3.873197 6.017836 5.434051 4.708868 6.283888 2.407781 4.916994 6.164036 5.057436 4.709895 3.057976 2.363234 6.565386 7.043991 5.808163 7.674644 8.324605 1.774404 0.000000 0.990533 11.076180 2.780643 4.150672 5.371886 2.016382 4.412427 3.356810 5.562022 3.144843 4.608796 6.708158 3.137457 6.969545 3.749115 7.819337 7.988922 5.261743 7.523722 9.302936 8.907854 9.707887 4.362461 5.528049 2.346055 4.796535 5.356339 3.889709 5.763224 3.408758 2.737722 4.807460 5.180343 7.213830 6.656938 3.495781 2.668346 4.139738 3.795282 3.374727 8.793902 7.782865 0.000000 4.886127 11.273575 4.922401 4.411770 5.373928 4.358694 2.869425 2.843618 6.816271 6.436000 7.180563 5.523587 4.983249 7.868845 2.206636 7.058099 7.952667 1.106164 8.970269 9.097331 10.006576 10.057409 4.899296 5.371790 5.033371 2.620999 2.768012 3.072827 7.067567 6.699690 7.038576 7.308986 8.229553 5.265923 5.087442 4.109817 5.698256 5.587180 2.557946 3.115132 7.403505 7.412029 5.856819 0.000000 4.624353 12.467212 5.316355 4.989077 6.255007 4.265020 3.582270 2.827757 7.515959 6.711351 7.739386 6.488483 5.694269 8.760981 2.198965 7.961977 8.940119 1.107235 9.901804 10.194344 11.053902 11.180093 5.163085 6.477239 4.666181 3.807394 3.452429 2.510916 7.564358 6.749851 7.227976 8.036615 8.692916 6.480716 5.855923 4.970505 6.234534 6.514976 3.108585 2.552748 8.386496 8.088999 5.584569 1.786179 0.000000 4.825404 12.765011 5.698731 5.618195 6.749371 4.822042 4.179803 3.529338 8.078872 7.199961 8.162295 7.137739 5.585856 9.230751 2.199392 8.687298 9.484429 1.105693 10.230454 10.661436 11.336687 11.527601 6.099561 6.677226 5.532403 3.936445 4.331218 3.731239 8.357699 7.491665 7.575002 8.221895 9.185591 6.931201 6.734393 4.641001 6.009281 6.360675 2.525740 2.528913 9.112437 9.003140 5.804386 1.785502 1.786883 0.000000 7.282764 4.563248 5.005930 5.124654 4.074626 6.515730 6.513905 7.351824 2.854475 4.139360 2.621658 4.988353 5.045969 2.181255 8.398785 4.686123 3.440668 9.481137 1.094451 3.912504 2.159602 3.419982 5.461845 3.951712 6.716054 6.565769 7.120634 8.041890 3.564230 4.697873 4.463827 2.314407 2.374218 5.490780 5.882262 5.957988 5.379156 4.240487 8.023134 8.972288 5.578684 4.947871 7.036040 9.173797 10.020168 10.285454 0.000000 9.931749 2.744514 7.387994 6.346835 4.880062 8.673284 7.205668 8.651363 4.685743 7.263785 6.015667 4.069377 7.690884 3.454770 9.745017 2.792036 2.176405 10.133385 3.917268 1.099098 3.449726 2.187928 6.502322 4.985258 8.826623 7.211589 7.085920 9.052475 4.892376 7.472904 8.159969 6.142317 6.247336 4.110914 4.856480 8.084620 8.582639 6.931610 9.571906 10.674143 2.456656 3.414960 10.122543 9.374755 10.508725 11.018020 5.011602 0.000000 9.665446 2.598033 7.293047 7.130666 5.785950 8.833907 8.393174 9.467394 4.796774 6.589277 5.044517 6.191702 7.195933 3.462180 10.467775 5.441003 3.926270 11.383280 2.192987 3.435835 1.093971 2.164755 7.485281 5.536047 9.069550 8.306815 8.834908 10.152237 5.406787 7.097438 6.966211 4.689787 4.801861 6.453142 7.200429 7.956705 7.611930 6.235471 10.027906 11.159907 5.961527 5.862789 9.487318 10.903491 11.961455 12.165507 2.507912 4.342751 0.000000 11.537373 0.989231 8.983696 8.208189 6.679675 10.414901 9.173391 10.573991 6.206858 8.659696 7.209263 6.202875 9.054272 4.716386 11.599222 5.021041 3.938570 12.107425 4.419789 2.537690 3.243601 1.987669 8.463965 6.557353 10.624097 9.060425 9.210465 11.094507 6.568348 8.992681 9.375608 7.101679 7.231879 6.180393 7.105090 9.539235 9.796987 8.129646 11.278321 12.496807 4.830319 5.578994 11.609664 11.366728 12.588374 12.929036 5.367396 2.379252 3.569028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6891977 0.1342359 0.1206645</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= 264 264 264 264 264 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 17766 NPrTT= 88956 LenC2= 15563 LenP2D= 49242.</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= 276 RedAO= T EigKep= 4.46D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 264 264 264 264 265 MxSgAt= 50 MxSgA2= 50.</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">-927.613891291066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.758695568119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144804277053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.096828624607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338133056488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.102443763625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005615139018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.111753205568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009309441944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.112780991137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001027785569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.112827289378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046298241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.112833656246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006366868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113496991456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663335210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113497890731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000899275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113497767315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113498445149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113498457874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113498458915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113498459137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.113498459116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-928.113498459</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">9.245347905951e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.945498931229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.200214945297e+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=741509969.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250490 IEndB=      250490 NGot=   939524096 MDV=   208640956</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640956 LenY=   208564339</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=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.35935356e-01 -5.00365789e-01 -6.01380885e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029235604 0.003082926 0.021263984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030731990 0.010048947 0.011755302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432535 0.005637209 -0.003438228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008021281 -0.002532013 0.008368271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614360 -0.002141662 -0.005785322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015883780 -0.010672623 -0.008206891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998082 -0.003752867 -0.005432913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003006027 -0.000612369 0.002443029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876151 0.002511189 0.005864283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204127 -0.002226582 -0.000678170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334055 -0.000235363 0.000996542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005981228 -0.004366281 0.001620250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987723 -0.003170885 -0.001913437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010522883 0.005489282 -0.003276809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006306003 0.005172408 -0.002040708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419349 -0.000519288 0.000201025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002065333 -0.006015061 -0.000705543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003840655 -0.006022501 0.004281613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301508 0.001418463 0.001266115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010959556 -0.004975740 -0.003201216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005583678 0.016617102 0.004251318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015270750 0.001143671 -0.004899531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157607 0.003549216 -0.007744035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123827 0.004059745 0.006294327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006833520 -0.000499003 -0.012174756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676887 -0.001030227 0.007369954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592703 -0.006414915 -0.000721558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370034 -0.003270033 -0.004162390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003821533 -0.003825612 -0.009189535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003012413 -0.002230720 -0.008153066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000956990 0.009088496 0.002762534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002410877 0.000296785 0.006954682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004794398 0.003923328 -0.003372755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001895843 -0.002958854 0.004059675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005798871 0.000492336 -0.005270183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005094081 -0.004119074 0.002228486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140442 0.005032454 0.000544250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878169 -0.000489795 -0.000219173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002639392 0.004316023 0.005745660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182849 0.006021371 0.000188064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004933656 -0.004653881 -0.000189060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327252 -0.000272520 -0.007666835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952623 0.015855307 -0.000807831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005544467 -0.004829559 0.000976823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907667 -0.003333630 -0.006685172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005399399 -0.003189176 0.004354655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003707945 0.004615229 -0.000167188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002187730 -0.008321654 -0.000294919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005355053 0.002067244 0.002106470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008024828 -0.013756842 0.000499909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030731990</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006645974</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129400529532</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419663419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019133887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419526332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000137087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419728280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419730582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419731026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419731054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129419731059</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">-928.129419731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.232508525481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.903105166793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.179857430731e+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=741509969.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250490 IEndB=      250490 NGot=   939524096 MDV=   208640956</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640956 LenY=   208564339</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=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.786456 -18.753387 -9.960206 -9.939227 -9.907603 -9.903000 -9.901620 -9.901185 -9.898883 -9.898741 -9.898368 -9.897637 -9.895118 -9.893904 -9.893042 -9.892890 -9.892366 -9.891871 -9.883771 -9.876030 -9.874466 -9.872904 -0.962807 -0.920929 -0.789041 -0.771743 -0.732605 -0.715747 -0.692301 -0.680827 -0.660945 -0.650683 -0.632043 -0.611700 -0.600408 -0.577420 -0.556522 -0.550202 -0.524684 -0.515740 -0.496233 -0.486910 -0.478133 -0.470747 -0.441470 -0.436103 -0.425972 -0.421634 -0.409343 -0.396491 -0.392664 -0.384205 -0.379522 -0.369761 -0.367975 -0.362334 -0.350446 -0.347931 -0.342531 -0.337342 -0.330294 -0.326834 -0.324123 -0.321233 -0.316722 -0.310307 -0.305842 -0.300437 -0.292618 -0.290243 -0.283818 -0.279929 -0.273720 -0.271091 -0.265202 -0.260155 -0.252656 -0.248981 -0.242493 -0.216162 -0.206597 -0.184994 -0.031428 -0.017560 0.033471 0.035634 0.076979 0.078008 0.080379 0.087005 0.092302 0.094678 0.100015 0.103756 0.109863 0.119289 0.123804 0.126644 0.134574 0.137017 0.138999 0.142797 0.147917 0.151034 0.154392 0.156633 0.159918 0.164364 0.174305 0.175439 0.176621 0.177720 0.183579 0.187813 0.189664 0.194109 0.197094 0.200504 0.207287 0.207980 0.212979 0.215753 0.222844 0.230773 0.235206 0.238983 0.245954 0.248656 0.258752 0.259641 0.273269 0.282566 0.285947 0.288960 0.292605 0.293541 0.301814 0.308912 0.313215 0.319728 0.322144 0.330096 0.334891 0.339119 0.345747 0.351378 0.356815 0.361918 0.363019 0.368236 0.374165 0.380106 0.388437 0.394622 0.398345 0.406335 0.407292 0.410284 0.422465 0.427773 0.429836 0.436030 0.447589 0.448499 0.456261 0.463059 0.477382 0.483138 0.490552 0.491884 0.501069 0.503077 0.505113 0.521989 0.523807 0.533226 0.550736 0.559903 0.569900 0.576295 0.585386 0.588602 0.599023 0.599850 0.618035 0.623370 0.638259 0.654727 0.670200 0.679639 0.697210 0.703485 0.717297 0.718827 0.743879 0.750718 0.779960 0.806946 0.820716 0.848042 0.855768 0.859747 0.883915 0.892764 0.902589 0.907620 0.914346 0.919925 0.932743 0.944572 0.960540 0.978647 0.989979 1.003984 1.013739 1.023058 1.029200 1.031505 1.052988 1.064306 1.068546 1.078049 1.088329 1.095405 1.102058 1.106691 1.110217 1.121052 1.141884 1.152722 1.166716 1.175022 1.178980 1.197778 1.218724 1.237070 1.240641 1.262973 1.281283 1.285082 1.307877 1.335582 1.340604 1.360729 1.382929 1.435305 1.448862 1.465177 1.488063 1.537907 1.624340 1.662819 1.731610 1.820536 22.337647 22.478851 22.533644 22.562377 22.590840 22.612865 22.621670 22.644783 22.646442 22.663721 22.681123 22.686454 22.698656 22.715716 22.722496 22.728280 22.748210 22.751776 22.765663 22.815837 41.525359 41.557976</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.117051 29.117841 15.957045 15.959186 15.953980 15.957253 15.957818 15.953469 15.956471 15.953285 15.954324 15.957683 15.954373 15.956505 15.958377 15.956922 15.957668 15.956926 15.956696 15.958054 15.955701 15.957481 2.581503 2.524761 1.374449 1.422178 1.434839 1.365488 1.451751 1.483383 1.607906 1.517177 1.420858 1.583544 1.385834 1.466945 1.414718 1.444717 1.516131 1.447615 1.523190 1.310119 1.342693 1.314888 1.336399 1.180734 1.044800 1.291563 1.136685 1.090310 1.023447 1.112601 1.211119 1.078664 1.290457 1.093664 1.223623 1.302259 1.336341 1.121161 1.357049 1.275037 1.291723 1.399283 1.261072 1.359021 1.649537 1.218382 1.530399 1.489150 1.336493 1.355395 1.409545 1.398965 1.324581 1.249369 1.480584 1.622001 1.533638 1.182582 2.105769 1.623233 1.396371 1.636585 1.402911 1.444744 1.212878 1.112730 1.153514 1.152774 1.137985 1.370766 1.271931 1.358030 1.243050 1.266934 1.274536 1.294936 0.997168 1.313174 1.109961 1.229509 1.294605 1.372688 1.256061 1.484987 1.368454 1.333532 1.276374 1.419250 1.175441 1.239113 1.353267 1.372960 1.347293 1.414292 1.597718 1.306731 1.302529 1.293661 1.393313 1.362994 1.419472 1.308817 1.305741 1.343913 1.347341 1.352405 1.508182 1.590637 1.513439 1.333080 1.514492 1.625452 1.527179 1.353963 1.492165 1.541372 1.371953 1.546134 1.871058 1.806419 1.616877 1.517841 1.733573 1.856554 1.842839 1.836566 1.835344 1.783303 1.674151 1.990546 1.929580 2.010721 2.180422 2.041554 1.943906 2.037862 2.013968 2.036347 1.857649 2.237527 2.044228 1.973157 2.407365 2.249624 2.098184 2.221963 2.162098 2.169156 2.024186 1.948517 2.036989 2.155599 2.168592 2.346978 1.903811 2.083099 2.215503 2.044515 1.963660 2.129311 2.045134 1.956655 1.885352 2.306964 2.915413 2.669505 2.133920 2.136053 2.152038 2.162420 2.483698 2.248412 2.194897 2.193364 2.325708 2.332932 2.451901 2.425602 2.651753 2.880746 2.658578 2.725699 2.800147 2.981920 2.862894 2.818925 2.795884 2.956267 2.868374 2.878427 2.889996 2.878163 2.837958 2.963290 3.044290 2.995976 2.977287 2.795385 2.970405 2.881815 2.698609 2.666315 2.789475 2.855150 2.887967 2.804389 2.801656 2.715806 2.808475 2.776461 2.691054 2.625679 2.751798 2.839901 2.723772 2.896527 2.764781 2.814309 2.822889 2.756959 2.771997 3.042431 2.892147 2.891688 2.927147 3.066769 3.071898 3.244182 3.293521 3.315852 5.004174 4.813353 57.410035 57.419290 57.414270 57.416839 57.407456 57.408635 57.412412 57.408705 57.403262 57.393859 57.390607 57.403555 57.384685 57.384420 57.386014 57.397625 57.391334 57.395304 57.391924 57.385869 105.845521 105.845769</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.232508525481D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7598.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T22:51:34.000+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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.427290 -0.415453 0.405730 -0.210277 -0.146358 -0.279214 -0.625564 0.004226 -0.197712 -0.547246 -0.523804 -0.472556 -0.816030 0.270581 -0.448368 -0.625305 0.406370 -0.715409 -0.401025 -0.685472 -0.420428 0.331156 0.232016 0.275716 0.217289 0.233730 0.224197 0.210063 0.220195 0.209304 0.194487 0.226021 0.203279 0.217814 0.220360 0.238230 0.214201 0.231487 0.210642 0.230949 0.221711 0.230070 0.337240 0.229605 0.207789 0.218861 0.256268 0.227171 0.248652 0.352102</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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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  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="276">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">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|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">1.13235 0.85943 0.94398 0.92813 1.17532 0.97941 1.28246 0.44697 0.21672 0.48589 1.13231 0.85944 0.94844 0.89972 1.06295 1.09820 1.29148 0.32894 0.30331 0.51514 1.17436 0.81388 0.71975 0.51065 0.86018 0.86132 0.85402 -0.06329 -0.00887 -0.12032 1.17434 0.81393 0.71712 0.62542 0.86980 0.85376 0.89023 0.03937 0.07049 0.11741 1.17434 0.81395 0.72058 0.59041 0.85962 0.84717 0.90099 0.05575 0.02673 0.15055 1.17450 0.81386 0.73094 0.66729 0.80954 0.82021 0.89102 0.07827 0.07902 0.19736 1.17429 0.81411 0.71852 0.66967 0.84868 0.89764 0.91134 0.09521 0.20568 0.26456 1.17436 0.81404 0.72229 0.57496 0.86866 0.84094 0.89302 0.01814 0.01548 0.07544 1.17430 0.81395 0.71797 0.60738 0.86245 0.86702 0.89496 0.03386 0.05322 0.13997 1.17430 0.81408 0.71868 0.67500 0.86217 0.89572 0.89756 0.11192 0.18242 0.19989 1.17427 0.81413 0.71767 0.67113 0.86737 0.87850 0.91693 0.11461 0.15315 0.20445 1.17430 0.81418 0.72179 0.65213 0.86447 0.87998 0.90809 0.08551 0.16312 0.18901 1.17422 0.81423 0.72039 0.72213 0.92626 0.92209 0.86720 0.23518 0.25719 0.15448 1.17434 0.81376 0.74636 0.45046 0.89062 0.90362 0.80504 -0.04326 -0.14724 0.14011 1.17429 0.81422 0.72537 0.62577 0.89717 0.87385 0.88554 0.17662 0.07559 0.17282 1.17424 0.81413 0.71912 0.69241 0.87398 0.90184 0.90229 0.14266 0.20105 0.20760 1.17438 0.81383 0.75398 0.40132 0.89910 0.90225 0.78495 -0.12503 -0.16127 0.14068 1.17426 0.81434 0.72371 0.69215 0.91156 0.87452 0.91408 0.22587 0.15201 0.23254 1.17437 0.81399 0.74926 0.56930 0.90189 0.93127 0.78524 0.03283 0.20379 0.23007 1.17429 0.81403 0.73893 0.57582 0.90829 0.90608 0.83272 0.20440 0.21567 0.27802 1.17432 0.81409 0.74534 0.55859 0.91317 0.90142 0.81860 0.12627 0.11350 0.24109 1.17447 0.81401 0.77440 0.32162 0.75789 0.95138 0.81674 0.01101 -0.08265 0.15642 0.51568 0.27896 0.51841 0.22551 0.51883 0.27090 0.51446 0.26326 0.51728 0.27031 0.51849 0.28406 0.51235 0.28725 0.51351 0.28814 0.51477 0.29178 0.51509 0.26985 0.51451 0.28151 0.51606 0.27188 0.51672 0.26775 0.51404 0.25236 0.51055 0.27593 0.51403 0.26667 0.51578 0.28537 0.51218 0.24825 0.51503 0.25881 0.51121 0.27434 0.49112 0.17519 0.51341 0.26138 0.51111 0.28362 0.51118 0.27316 0.51943 0.22941 0.51438 0.25887 0.51186 0.24113 0.48593 0.16322</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.450673 -0.439939 0.398321 -0.171875 -0.140081 -0.261997 -0.599702 0.002679 -0.165079 -0.531745 -0.512212 -0.452570 -0.793359 0.266204 -0.421243 -0.629316 0.415803 -0.715043 -0.392012 -0.648259 -0.406390 0.304717 0.205359 0.256083 0.210277 0.222280 0.212407 0.197447 0.200399 0.198351 0.193455 0.215061 0.203974 0.212065 0.215526 0.233600 0.213525 0.219299 0.198846 0.239575 0.226165 0.214451 0.333695 0.225214 0.205268 0.215661 0.251159 0.226760 0.247010 0.350858</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.80655285e-02 -4.38616695e-01 -6.53638339e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1984 -1.1149 -1.6614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0106</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.5694 -121.7809 -135.0170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.0080 -1.2671 -0.4055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.7802 14.0082 0.7721 12.0080 -1.2671 -0.4055</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.3994 32.6236 -11.4521 -38.2650 -77.0086 -27.5134 1.9661 2.2052 -1.6233 -5.4522</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10046.9046 -1691.0346 -615.5858 512.2684 -5.9134 190.7621 -1.4933 -25.5002 -11.1513 -1643.4055 -1755.3214 -399.6485 -39.6285 -56.7090 12.0352</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">-928.1294197</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.274E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.058E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.9887482,10.4147344,0.5740138,8.9276494,-0.9420546,-0.3014797</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H28O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0780655 -0.4386167 -0.6536383</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="4.49447469"
                        y3="1.77151025"
                        z3="0.00769616">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026863 0.000009931 0.000026702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000064207 -0.000012226 -0.000021705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023763 -0.000046238 -0.000003158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000028045 0.000055366 -0.000038989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006377 -0.000007648 0.000000709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018685 -0.000038184 0.000032794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010302 -0.000052318 0.000044415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003097 0.000052549 -0.000047836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043534 0.000016743 0.000008348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003629 0.000018211 0.000005563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007024 -0.000027997 0.000012625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016964 0.000019909 -0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005392 0.000016038 -0.000005760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015186 0.000002903 0.000012098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016827 0.000016156 0.000030191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035418 0.000000500 0.000002941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013574 -0.000027123 -0.000023940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002510 -0.000023514 -0.000023414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000034307 0.000019643 -0.000007971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000029757 0.000018713 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018229 -0.000030551 -0.000006609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000093820 0.000051125 0.000042557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005370 -0.000012206 0.000014714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003948 -0.000000850 0.000002302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014330 -0.000002368 -0.000007381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011894 -0.000003982 -0.000013954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002321 -0.000001912 -0.000016001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001283 -0.000012267 0.000002577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009095 0.000020163 -0.000001066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005067 0.000003293 0.000001524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006118 0.000001398 0.000006488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003705 0.000010840 -0.000004801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000945 0.000011503 -0.000002620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002722 -0.000005176 0.000002114</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a13 a37" order="S"/>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
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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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066410</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H28O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
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                        z3="-0.23659"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.64338"
                        y3="-2.97816"
                        z3="1.14465"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.8961"
                        y3="-2.63441"
                        z3="-0.0813"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.25688"
                        y3="-2.40795"
                        z3="1.65407"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.74843"
                        y3="2.40729"
                        z3="0.42585"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.60334"
                        y3="-2.20707"
                        z3="-0.19313"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.10638"
                        y3="1.90317"
                        z3="1.11544"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.59529"
                        y3="-1.32087"
                        z3="0.75958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C 20 H 28 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/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;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-13850.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=000066410-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000066410</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000089 0.000023 0.050736 0.008866</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.450816e-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">1871.8674788906</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.494475"
                                 y3="1.77151"
                                 z3="0.007696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.325135"
                                 y3="-0.382972"
                                 z3="0.920625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.039016"
                                 y3="1.024219"
                                 z3="-0.050448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.466208"
                                 y3="-0.370635"
                                 z3="-0.4585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.008239"
                                 y3="-0.569648"
                                 z3="-0.055602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.500694"
                                 y3="0.859305"
                                 z3="-0.577649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.549125"
                                 y3="-1.362583"
                                 z3="0.032176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.90407"
                                 y3="-0.638581"
                                 z3="-0.292686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.870062"
                                 y3="0.578363"
                                 z3="-0.703225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.205396"
                                 y3="2.116657"
                                 z3="-0.764584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.300211"
                                 y3="1.990836"
                                 z3="-0.414336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.548664"
                                 y3="-1.982217"
                                 z3="-0.455596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.051839"
                                 y3="1.264867"
                                 z3="1.481379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.324558"
                                 y3="0.388063"
                                 z3="-0.281916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.993441"
                                 y3="-0.828511"
                                 z3="0.790116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.972222"
                                 y3="-1.957279"
                                 z3="-1.093291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.869684"
                                 y3="-0.917152"
                                 z3="-0.452541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.472336"
                                 y3="-2.293962"
                                 z3="0.883314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.141136"
                                 y3="1.395446"
                                 z3="0.285243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.196116"
                                 y3="-1.195207"
                                 z3="-0.057773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.469963"
                                 y3="1.128077"
                                 z3="0.678433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.993407"
                                 y3="-0.171401"
                                 z3="0.50754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.48793"
                                 y3="-0.399863"
                                 z3="-1.575386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.100831"
                                 y3="-0.460543"
                                 z3="1.043753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.476175"
                                 y3="1.02066"
                                 z3="-1.680568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.455319"
                                 y3="-1.535406"
                                 z3="1.122637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.476187"
                                 y3="-2.349286"
                                 z3="-0.458371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.315679"
                                 y3="-1.059475"
                                 z3="-1.23306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.805222"
                                 y3="0.421083"
                                 z3="-1.806343">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.334876"
                                 y3="2.011082"
                                 z3="-1.863187">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.559183"
                                 y3="3.133233"
                                 z3="-0.492457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.451447"
                                 y3="2.239463"
                                 z3="0.654339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.874388"
                                 y3="2.741075"
                                 z3="-0.993126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.563596"
                                 y3="-2.630068"
                                 z3="0.440249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.146126"
                                 y3="-2.456572"
                                 z3="-1.175847">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.679606"
                                 y3="0.527569"
                                 z3="2.007227">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.474173"
                                 y3="2.261084"
                                 z3="1.705856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.039501"
                                 y3="1.220776"
                                 z3="1.917668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.60721"
                                 y3="-0.499149"
                                 z3="1.774151">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.846323"
                                 y3="-0.164446"
                                 z3="0.561583">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.428001"
                                 y3="-2.963661"
                                 z3="-1.047895">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.863677"
                                 y3="-1.710701"
                                 z3="-2.170454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.25025"
                                 y3="2.69986"
                                 z3="-0.23659">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.643379"
                                 y3="-2.978163"
                                 z3="1.144652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.896098"
                                 y3="-2.634414"
                                 z3="-0.081304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.256877"
                                 y3="-2.407954"
                                 z3="1.654066">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.748425"
                                 y3="2.407291"
                                 z3="0.425848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.603339"
                                 y3="-2.207069"
                                 z3="-0.193127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.10638"
                                 y3="1.903174"
                                 z3="1.115436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.595287"
                                 y3="-1.320874"
                                 z3="0.759576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.585420 2.966849 4.799046 0.000000 2.760662 11.328093 3.587169 3.769624 5.079277 2.635868 2.614266 1.547664 6.212087 5.043847 6.117367 5.796358 3.676017 7.495493 0.000000 7.545476 5.047985 5.105574 3.839687 2.619074 6.176718 4.697118 6.075421 2.792201 5.177090 4.340992 1.560062 5.762310 2.506611 7.303547 0.000000 7.853124 3.756471 5.293953 4.370203 2.909671 6.614618 5.458649 6.781364 2.509561 5.089955 3.880727 2.553724 5.720371 1.424732 7.961205 1.515870 0.000000 4.272117 11.951301 4.865174 4.642059 5.821643 3.995607 3.183876 2.565681 7.140964 6.354204 7.305182 6.175946 4.972197 8.327219 1.544530 7.709849 8.559755 0.000000 7.649903 3.701936 5.204274 4.989971 3.713868 6.719073 6.328494 7.355691 2.608155 4.529307 2.985759 4.321847 5.330552 1.415376 8.448208 3.808869 2.442564 9.389426 0.000000 9.183249 2.479861 6.618367 5.736063 4.234341 7.983243 6.747917 8.122686 3.824238 6.375293 5.045402 3.752540 6.888969 2.461648 9.235872 2.568804 1.411587 9.776087 2.818178 0.000000 9.012494 2.404909 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2.445826 4.734011 0.000000 4.041899 8.858063 2.846246 2.198869 2.896559 3.117438 1.108049 2.215020 4.342804 4.296682 4.731767 3.422627 2.851845 5.340386 2.655623 4.969047 5.587404 3.120108 6.372710 6.763926 7.433101 7.597524 3.082958 2.774068 3.928559 0.000000 4.612121 9.123118 3.426085 2.221512 3.082484 3.370296 1.104327 2.234460 4.452916 4.653313 5.152377 3.047043 4.123688 5.529138 3.195003 4.510558 5.534381 3.283304 6.791929 6.783215 7.850693 7.840344 2.454511 3.530545 3.721596 1.778320 0.000000 3.096114 10.877635 3.305079 3.032149 4.508060 2.185287 2.193948 1.109449 5.463986 4.470027 5.592955 5.011760 4.230333 6.862419 2.146147 6.353211 7.229032 2.709401 7.995997 8.593624 9.253469 9.511963 2.923771 5.004813 2.287355 3.039204 2.376444 0.000000 5.762046 6.209050 3.396562 2.757334 2.163752 4.499182 4.220576 5.058802 1.116159 2.828925 2.157972 2.768789 4.436652 2.152522 6.475151 2.743527 2.808141 7.349385 3.283384 4.143435 4.483780 4.821409 2.446598 3.065368 4.325005 4.799781 4.501069 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2.255808 3.794318 3.961679 5.167077 4.357662 3.780642 3.816331 5.150981 4.790037 5.045352 0.000000 2.684222 9.221466 2.191757 3.553361 4.156699 2.869342 3.992216 3.800899 4.451868 2.780958 3.502207 5.640481 1.105081 5.521527 4.090341 6.737970 6.581540 5.514889 5.856549 7.716806 7.110579 7.944665 4.338187 3.804771 3.743064 3.841072 5.093073 4.801508 5.145442 3.754806 2.535829 3.108924 4.327558 5.895182 5.998358 1.771469 0.000000 3.985994 7.602892 2.216110 2.891512 2.863070 3.523456 3.536635 4.068001 3.305784 2.832772 2.797510 4.291132 1.103232 4.104689 4.593973 5.313792 5.046816 5.750939 4.491441 6.095164 5.647875 6.350008 3.876724 2.211542 4.350256 3.198930 4.522717 5.085270 4.232112 3.873848 3.120299 2.203781 3.800921 4.425120 4.887826 1.782835 1.784766 0.000000 2.879056 10.966229 3.499347 3.855793 4.965414 2.932702 2.831203 2.187616 6.107285 4.985976 5.922186 5.809845 3.118876 7.284502 1.107239 7.323749 7.812607 2.182519 8.114382 9.018813 9.286740 9.689353 4.578118 4.764517 3.940069 2.475668 3.598391 3.072828 6.554478 5.499060 5.255681 5.860374 6.942967 5.749552 5.695197 2.196391 3.489040 3.963242 0.000000 2.425327 12.178713 4.035231 4.502054 5.900932 2.801409 3.547861 2.174150 6.874688 5.338572 6.586163 6.725682 4.157772 8.232864 1.104816 8.190391 8.807031 2.185913 9.126009 10.114181 10.397597 10.839867 4.859799 5.974011 3.471213 3.700435 4.143869 2.522834 7.084700 5.564673 5.510468 6.741609 7.485127 6.868848 6.384728 3.549207 4.308591 5.182986 1.765715 0.000000 8.453212 5.071753 6.070612 4.715510 3.545588 7.070051 5.338707 6.787596 3.884830 6.252317 5.429174 2.201354 6.659327 3.439692 7.938196 1.105712 2.176633 8.160477 4.613852 2.689610 4.887958 4.098463 4.710183 4.007033 7.150831 5.531540 4.977555 7.009810 3.829510 6.290629 7.306043 5.820384 5.912760 2.408706 2.626717 6.900008 7.675442 6.190933 7.970694 8.882030 0.000000 7.569427 5.587687 5.215863 3.976770 3.035993 6.157795 4.944248 6.159737 2.894796 5.103366 4.385174 2.178008 6.125451 2.860734 7.520858 1.110344 2.143127 7.967608 4.160589 3.188954 4.792447 4.397307 3.647694 3.873196 6.017835 5.434050 4.708868 6.283888 2.407780 4.916993 6.164036 5.057435 4.709894 3.057976 2.363234 6.565386 7.043990 5.808162 7.674643 8.324604 1.774404 0.000000 0.990533 11.076180 2.780643 4.150671 5.371887 2.016382 4.412426 3.356810 5.562022 3.144843 4.608796 6.708158 3.137457 6.969545 3.749115 7.819337 7.988922 5.261743 7.523722 9.302936 8.907855 9.707887 4.362461 5.528049 2.346056 4.796536 5.356338 3.889709 5.763224 3.408759 2.737722 4.807460 5.180344 7.213831 6.656938 3.495781 2.668346 4.139737 3.795281 3.374726 8.793903 7.782865 0.000000 4.886127 11.273575 4.922401 4.411770 5.373928 4.358694 2.869425 2.843618 6.816272 6.436000 7.180562 5.523587 4.983249 7.868845 2.206636 7.058100 7.952667 1.106164 8.970268 9.097331 10.006576 10.057409 4.899295 5.371789 5.033371 2.621000 2.768012 3.072827 7.067567 6.699691 7.038576 7.308986 8.229552 5.265923 5.087441 4.109817 5.698255 5.587180 2.557946 3.115132 7.403505 7.412028 5.856819 0.000000 4.624352 12.467213 5.316355 4.989078 6.255007 4.265019 3.582270 2.827757 7.515959 6.711351 7.739386 6.488483 5.694269 8.760982 2.198965 7.961978 8.940120 1.107235 9.901804 10.194344 11.053902 11.180093 5.163085 6.477239 4.666180 3.807394 3.452429 2.510916 7.564358 6.749851 7.227976 8.036615 8.692916 6.480716 5.855923 4.970505 6.234534 6.514976 3.108585 2.552748 8.386497 8.088999 5.584569 1.786179 0.000000 4.825403 12.765011 5.698731 5.618195 6.749371 4.822041 4.179803 3.529338 8.078872 7.199961 8.162294 7.137739 5.585855 9.230751 2.199391 8.687298 9.484429 1.105693 10.230453 10.661436 11.336687 11.527601 6.099561 6.677226 5.532403 3.936445 4.331218 3.731239 8.357698 7.491665 7.575001 8.221895 9.185590 6.931200 6.734393 4.641001 6.009280 6.360674 2.525739 2.528913 9.112437 9.003139 5.804386 1.785502 1.786884 0.000000 7.282765 4.563247 5.005930 5.124654 4.074626 6.515731 6.513905 7.351824 2.854476 4.139359 2.621659 4.988354 5.045970 2.181255 8.398785 4.686123 3.440667 9.481137 1.094451 3.912504 2.159602 3.419981 5.461845 3.951713 6.716054 6.565769 7.120635 8.041891 3.564230 4.697873 4.463828 2.314408 2.374219 5.490781 5.882263 5.957989 5.379157 4.240487 8.023134 8.972288 5.578684 4.947870 7.036041 9.173797 10.020168 10.285454 0.000000 9.931749 2.744514 7.387994 6.346835 4.880062 8.673284 7.205669 8.651363 4.685743 7.263785 6.015667 4.069378 7.690884 3.454770 9.745018 2.792036 2.176406 10.133386 3.917268 1.099098 3.449725 2.187929 6.502322 4.985259 8.826622 7.211589 7.085920 9.052476 4.892376 7.472904 8.159969 6.142317 6.247336 4.110914 4.856481 8.084621 8.582640 6.931610 9.571906 10.674143 2.456655 3.414960 10.122543 9.374755 10.508725 11.018020 5.011602 0.000000 9.665446 2.598034 7.293047 7.130666 5.785950 8.833908 8.393174 9.467393 4.796774 6.589277 5.044517 6.191703 7.195933 3.462180 10.467775 5.441003 3.926270 11.383280 2.192987 3.435835 1.093971 2.164754 7.485281 5.536047 9.069549 8.306815 8.834908 10.152237 5.406787 7.097437 6.966211 4.689787 4.801861 6.453142 7.200429 7.956705 7.611930 6.235471 10.027906 11.159906 5.961526 5.862788 9.487318 10.903490 11.961455 12.165507 2.507911 4.342751 0.000000 11.537373 0.989232 8.983696 8.208189 6.679675 10.414902 9.173392 10.573991 6.206858 8.659696 7.209263 6.202876 9.054272 4.716386 11.599223 5.021041 3.938570 12.107425 4.419790 2.537690 3.243601 1.987669 8.463965 6.557353 10.624097 9.060425 9.210465 11.094508 6.568349 8.992680 9.375609 7.101679 7.231879 6.180393 7.105091 9.539236 9.796988 8.129646 11.278321 12.496807 4.830318 5.578994 11.609665 11.366728 12.588374 12.929036 5.367396 2.379252 3.569029 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H28O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.350031"
                                 y3="-1.800155"
                                 z3="-0.046152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.461251"
                                 y3="0.365991"
                                 z3="0.93527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.895847"
                                 y3="-1.047498"
                                 z3="-0.086076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.324098"
                                 y3="0.352605"
                                 z3="-0.477291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.148216"
                                 y3="0.550344"
                                 z3="-0.06605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.35559"
                                 y3="-0.880024"
                                 z3="-0.617812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.411082"
                                 y3="1.337323"
                                 z3="0.018923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.763177"
                                 y3="0.614054"
                                 z3="-0.319178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.01509"
                                 y3="-0.589245"
                                 z3="-0.721755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.057003"
                                 y3="-2.130887"
                                 z3="-0.807839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.446841"
                                 y3="-2.005733"
                                 z3="-0.449864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.687513"
                                 y3="1.968014"
                                 z3="-0.449164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.914723"
                                 y3="-1.303937"
                                 z3="1.443124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.467392"
                                 y3="-0.400448"
                                 z3="-0.292279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.857535"
                                 y3="0.790686"
                                 z3="0.760842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.113825"
                                 y3="1.952434"
                                 z3="-1.080974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.010626"
                                 y3="0.907521"
                                 z3="-0.447123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.339756"
                                 y3="2.254159"
                                 z3="0.867065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.283558"
                                 y3="-1.412019"
                                 z3="0.267976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.334803"
                                 y3="1.184091"
                                 z3="-0.043832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.610158"
                                 y3="-1.146113"
                                 z3="0.669589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.131723"
                                 y3="0.156079"
                                 z3="0.514325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.341114"
                                 y3="0.393294"
                                 z3="-1.5939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.236335"
                                 y3="0.430101"
                                 z3="1.032511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.326044"
                                 y3="-1.029961"
                                 z3="-1.722218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.322275"
                                 y3="1.499087"
                                 z3="1.111497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.338028"
                                 y3="2.329168"
                                 z3="-0.461125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.171612"
                                 y3="1.043806"
                                 z3="-1.256926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.954642"
                                 y3="-0.420738"
                                 z3="-1.823463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.182007"
                                 y3="-2.014254"
                                 z3="-1.905842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.409912"
                                 y3="-3.150903"
                                 z3="-0.547709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.594015"
                                 y3="-2.265058"
                                 z3="0.616833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.024983"
                                 y3="-2.748844"
                                 z3="-1.033879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.697326"
                                 y3="2.60663"
                                 z3="0.453358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.005147"
                                 y3="2.448401"
                                 z3="-1.167465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.546202"
                                 y3="-0.573326"
                                 z3="1.973837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.336015"
                                 y3="-2.303239"
                                 z3="1.655523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.904346"
                                 y3="-1.262361"
                                 z3="1.884178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.474846"
                                 y3="0.451962"
                                 z3="1.743081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.708103"
                                 y3="0.127342"
                                 z3="0.521833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.56739"
                                 y3="2.959185"
                                 z3="-1.023269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.01037"
                                 y3="1.716753"
                                 z3="-2.161073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.102908"
                                 y3="-2.725459"
                                 z3="-0.298931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.513293"
                                 y3="2.937253"
                                 z3="1.138982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.76008"
                                 y3="2.603699"
                                 z3="-0.095805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.127805"
                                 y3="2.358669"
                                 z3="1.63558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.892278"
                                 y3="-2.426025"
                                 z3="0.396474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.740573"
                                 y3="2.198089"
                                 z3="-0.167018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.246256"
                                 y3="-1.924422"
                                 z3="1.101315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.730209"
                                 y3="1.30603"
                                 z3="0.785043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H28O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h5,7,10,12,16-19,21-22H,3-4,6,8-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,15,16,21,12,19,11,10,20,7,8,17,22,14,9,5,4,6,3,2,1/CRV:5.3,7.3,10.3,13.3,14.3,15.3/rA:50OOCCCCCCCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s4;s6s7;s5;s3;s9s10;s5;s3;s9;s8;s12;s14s16;s15;s14;s17;s19;s2s20s21;s4;s5;s6;s7;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6891977 0.1342359 0.1206645</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= 17766 NPrTT= 88956 LenC2= 15563 LenP2D= 49242.</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= 276 RedAO= T EigKep= 4.46D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 264 264 264 264 265 MxSgAt= 50 MxSgA2= 50.</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">-927.663232834026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.790033633111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126800799084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.109010321822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318976688712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.117682841376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008672519554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.127929065395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010246224019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129042674603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001113609208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129104890652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062216049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129112531427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007640775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129408616988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296085561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129408982238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409278235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409763144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000484908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409775972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409776783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409777038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.129409777041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-928.129409777</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">9.232509089709e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.903105249510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.179857451871e+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=741510985.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      251506 IEndB=      251506 NGot=  4160749568 MDV=  3429865412</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3429865412 LenY=  3429788795</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=  38226 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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 4160748788 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=741274016.</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= 38226 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 3.30D+02 9.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 8.60D+01 2.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.98D-01 6.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.19D-04 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.45D-08 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.73D-12 3.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.38D-15 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 678 with 153 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 215.00 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">280.756 0.601 210.873 12.905 -7.790 153.385</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">413.168 9.074 382.597 41.650 -26.661 288.201</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">PT4475.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T23:02:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.78646 -18.75339 -9.96021 -9.93923 -9.90760 -9.90300 -9.90162 -9.90118 -9.89888 -9.89874 -9.89837 -9.89763 -9.89512 -9.89390 -9.89304 -9.89289 -9.89236 -9.89187 -9.88377 -9.87603 -9.87447 -9.87290 -0.96281 -0.92093 -0.78904 -0.77174 -0.73261 -0.71575 -0.69230 -0.68083 -0.66094 -0.65068 -0.63204 -0.61170 -0.60041 -0.57742 -0.55652 -0.55020 -0.52468 -0.51574 -0.49623 -0.48691 -0.47813 -0.47075 -0.44147 -0.43610 -0.42597 -0.42163 -0.40934 -0.39649 -0.39266 -0.38420 -0.37952 -0.36976 -0.36798 -0.36233 -0.35045 -0.34793 -0.34253 -0.33734 -0.33029 -0.32683 -0.32412 -0.32123 -0.31672 -0.31031 -0.30584 -0.30044 -0.29262 -0.29024 -0.28382 -0.27993 -0.27372 -0.27109 -0.26520 -0.26015 -0.25266 -0.24898 -0.24249 -0.21616 -0.20660 -0.18499</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.03143 -0.01756 0.03347 0.03563 0.07698 0.07801 0.08038 0.08701 0.09230 0.09468 0.10001 0.10376 0.10986 0.11929 0.12381 0.12664 0.13457 0.13702 0.13900 0.14280 0.14792 0.15104 0.15439 0.15663 0.15992 0.16436 0.17431 0.17544 0.17662 0.17772 0.18358 0.18781 0.18966 0.19411 0.19709 0.20050 0.20729 0.20798 0.21298 0.21575 0.22284 0.23077 0.23521 0.23898 0.24595 0.24866 0.25875 0.25964 0.27327 0.28257 0.28595 0.28896 0.29260 0.29354 0.30182 0.30891 0.31321 0.31973 0.32214 0.33010 0.33489 0.33912 0.34575 0.35138 0.35682 0.36192 0.36302 0.36824 0.37417 0.38011 0.38844 0.39462 0.39835 0.40633 0.40729 0.41029 0.42246 0.42777 0.42984 0.43603 0.44759 0.44850 0.45626 0.46306 0.47738 0.48314 0.49055 0.49189 0.50107 0.50308 0.50512 0.52199 0.52381 0.53323 0.55074 0.55990 0.56990 0.57630 0.58539 0.58861 0.59902 0.59985 0.61804 0.62337 0.63826 0.65473 0.67020 0.67964 0.69721 0.70349 0.71730 0.71883 0.74388 0.75072 0.77996 0.80694 0.82072 0.84804 0.85577 0.85975 0.88391 0.89277 0.90259 0.90762 0.91435 0.91993 0.93274 0.94457 0.96054 0.97865 0.98998 1.00398 1.01374 1.02306 1.02920 1.03150 1.05299 1.06431 1.06855 1.07805 1.08833 1.09541 1.10206 1.10669 1.11022 1.12105 1.14189 1.15272 1.16672 1.17502 1.17898 1.19778 1.21872 1.23707 1.24064 1.26297 1.28128 1.28508 1.30788 1.33558 1.34060 1.36073 1.38293 1.43531 1.44886 1.46518 1.48806 1.53791 1.62434 1.66282 1.73161 1.82053 22.33765 22.47885 22.53364 22.56238 22.59084 22.61287 22.62167 22.64478 22.64644 22.66372 22.68112 22.68645 22.69866 22.71572 22.72250 22.72828 22.74821 22.75178 22.76566 22.81584 41.52536 41.55798</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.450672 -0.439943 0.398407 -0.171909 -0.139968 -0.262031 -0.599682 0.002676 -0.165153 -0.531753 -0.512189 -0.452570 -0.793395 0.266201 -0.421228 -0.629330 0.415814 -0.715047 -0.392001 -0.648278 -0.406399 0.304735 0.205346 0.256061 0.210281 0.222271 0.212403 0.197447 0.200410 0.198346 0.193446 0.215059 0.203972 0.212060 0.215520 0.233606 0.213529 0.219305 0.198843 0.239571 0.226168 0.214452 0.333693 0.225216 0.205268 0.215660 0.251157 0.226760 0.247014 0.350856</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">-0.116978 -0.089087 0.398407 0.033437 0.116092 -0.051751 -0.165009 0.200123 0.035256 -0.139961 -0.093159 -0.024990 -0.126956 0.266201 0.017185 -0.188711 0.415814 -0.068903 -0.140844 -0.421518 -0.159385 0.304735</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.99879390e-02 4.45464146e-01 -6.48739796e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80755940e+02 6.00639424e-01 2.10872815e+02 1.29051817e+01 -7.78991599e+00 1.53385073e+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">-13.1822 -7.9240 -3.9476 0.0002 0.0005 0.0007 26.4997 49.1837 68.8842</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">26.2377 49.0848 68.8637 80.2774 93.5664 109.7922 126.2038 152.6269 169.4836 207.4492 212.3912 226.4890 238.8582 254.8861 260.0939 272.5652 289.3614 296.0723 314.3429 335.9037 343.9920 368.7613 384.2883 397.4563 406.8658 433.7324 450.5292 460.6755 482.5324 500.3467 518.6073 525.8786 563.2923 581.0642 605.7285 641.7977 660.6174 710.3444 743.2966 750.5433 757.5135 790.8704 792.4669 822.2360 822.7763 833.9425 845.6026 855.0405 898.7238 916.9900 920.4700 945.9862 952.2172 959.5378 969.7958 986.2374 992.8884 1009.0072 1013.6740 1018.2051 1045.6480 1059.0214 1070.0578 1078.5425 1096.2784 1108.4761 1116.2054 1124.0982 1132.3679 1138.8004 1142.9089 1155.7892 1169.8091 1180.2712 1185.6761 1197.4785 1207.5908 1215.7982 1225.7740 1241.9791 1251.9824 1254.7801 1264.9077 1266.5705 1280.9859 1290.5466 1294.8591 1297.1570 1303.9834 1306.7928 1310.8414 1321.9701 1329.5484 1334.0113 1341.2388 1345.7174 1353.6815 1359.0130 1371.4372 1385.8226 1391.2229 1393.6153 1435.3675 1456.3732 1465.7737 1466.3424 1467.2534 1470.5197 1475.6859 1476.0245 1483.9960 1488.2713 1492.0783 1496.8229 1603.7041 1623.5155 2889.5735 2900.1729 2910.8214 2945.1313 2959.8383 2968.7140 2972.1240 2977.4841 2981.2146 2982.2677 2987.1855 2996.1285 2997.1684 3002.0032 3031.3152 3033.0550 3043.8464 3049.2918 3053.2621 3067.8740 3073.5860 3080.1457 3099.2986 3099.9727 3143.8103 3170.2052 3555.5616 3581.3951</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">4.5858 2.9272 2.4883 2.8557 2.7783 2.7914 2.8860 1.4899 2.7658 2.6505 3.4457 1.7156 2.5096 2.6526 2.4650 1.4096 2.3832 2.9262 3.0859 2.5629 1.1561 2.9325 2.9363 3.1123 2.9618 2.7647 2.8869 3.6898 3.7042 4.1431 4.0254 3.6661 2.6864 3.0869 3.6230 3.1019 2.5844 4.4367 3.5263 3.1406 1.5364 2.4563 1.8161 1.6981 2.0188 1.8058 1.7031 1.8565 2.3864 2.6030 1.9378 1.5168 1.5158 2.0133 2.1602 2.2066 1.9312 2.4862 2.1140 2.1674 2.2030 2.2868 2.8063 2.1690 2.0050 2.0655 1.9913 2.0181 1.9355 1.8114 1.3930 1.7434 1.4063 1.3843 1.5221 1.5057 1.5634 1.5146 1.4776 1.4192 1.5249 1.4333 1.4135 2.3766 1.4168 1.3710 1.4171 1.3127 1.4175 1.3920 1.2878 1.3553 1.4456 1.4160 1.4941 1.5167 1.4988 1.4699 1.4325 1.2138 1.2405 4.7196 3.5437 1.0840 1.0898 1.0763 1.0840 1.0765 1.0484 1.0981 1.0690 1.0930 1.1235 2.3915 6.6497 6.7764 1.0808 1.0801 1.0839 1.0592 1.0654 1.0364 1.0824 1.0635 1.0749 1.0633 1.0690 1.0476 1.0600 1.0933 1.0956 1.1014 1.0977 1.1006 1.1003 1.0993 1.1001 1.0974 1.0911 1.0976 1.0877 1.0960 1.0660 1.0660</array>
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               </property>
               <property>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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   </module>
</module>
