<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278306</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="1.48723"
                        y3="-0.88273"
                        z3="2.26165"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.01951"
                        y3="0.00301"
                        z3="-0.91603"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.11046"
                        y3="1.96436"
                        z3="0.99375"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.03728"
                        y3="-1.62651"
                        z3="0.47934"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.11932"
                        y3="-1.67571"
                        z3="0.86987"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.12747"
                        y3="-2.41062"
                        z3="-0.39705"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.40271"
                        y3="-1.23004"
                        z3="1.77877"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.71183"
                        y3="-1.80564"
                        z3="-0.48707"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0447"
                        y3="-1.91503"
                        z3="2.00897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.91956"
                        y3="-0.6854"
                        z3="-0.11891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1237"
                        y3="-1.08173"
                        z3="1.11049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.98467"
                        y3="-0.76944"
                        z3="-0.09278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.58452"
                        y3="0.26115"
                        z3="0.68227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.23231"
                        y3="-0.7614"
                        z3="-1.50228"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3376"
                        y3="-0.21799"
                        z3="0.35652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.5449"
                        y3="1.0963"
                        z3="0.08691"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.19011"
                        y3="0.08358"
                        z3="-2.0516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.86388"
                        y3="1.03218"
                        z3="-1.27539"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.29954"
                        y3="0.51151"
                        z3="-0.88509"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.12331"
                        y3="2.88262"
                        z3="0.51594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.01334"
                        y3="0.83723"
                        z3="0.2739"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.84778"
                        y3="0.68082"
                        z3="-2.17388"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.31004"
                        y3="1.34548"
                        z3="0.12983"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.13826"
                        y3="1.1879"
                        z3="-2.28263"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.87369"
                        y3="1.52175"
                        z3="-1.13478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.55754"
                        y3="-2.51161"
                        z3="-1.42173"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.08379"
                        y3="-3.44483"
                        z3="0.02022"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.10932"
                        y3="-1.5257"
                        z3="2.58948"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.27234"
                        y3="-0.12404"
                        z3="1.8411"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.06187"
                        y3="-2.46084"
                        z3="-1.10982"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.75776"
                        y3="-0.80851"
                        z3="-0.98294"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.57885"
                        y3="-1.52899"
                        z3="2.95099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.16751"
                        y3="-3.01368"
                        z3="2.14196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.14553"
                        y3="-1.67264"
                        z3="-0.7213"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.48917"
                        y3="-0.03283"
                        z3="-0.76221"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.40702"
                        y3="0.36012"
                        z3="1.74805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.73515"
                        y3="-1.49174"
                        z3="-2.13558"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.24646"
                        y3="0.74245"
                        z3="0.89296"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.91259"
                        y3="-0.94459"
                        z3="0.95662"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.42163"
                        y3="0.00899"
                        z3="-3.11575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.60245"
                        y3="1.68157"
                        z3="-1.72417"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.98452"
                        y3="2.32984"
                        z3="0.12986"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.70057"
                        y3="3.55639"
                        z3="-0.23468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.38342"
                        y3="3.42717"
                        z3="1.43289"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.59052"
                        y3="0.70654"
                        z3="1.26388"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.25862"
                        y3="0.41532"
                        z3="-3.0470"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.88186"
                        y3="1.6051"
                        z3="1.0210"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.58237"
                        y3="1.32731"
                        z3="-3.26825"/>
                  <atom elementType="H"
                        id="a49"
                        x3="8.88091"
                        y3="1.91705"
                        z3="-1.2338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C20H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/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-23149.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=000278306.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278306</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 15 19 16 20 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 13 14 12 15 34 35 16 36 17 37 38 39 18 18 40 41 21 22 42 43 44 23 45 24 46 25 47 25 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2235 1.4606 1.3777 1.3769 1.4482 1.4868 1.4995 1.422 1.4863 1.487 1.3985 1.5421 1.1158 1.1161 1.5383 1.1153 1.1154 1.1134 1.1146 1.1196 1.1135 1.4071 1.4203 1.5122 1.5285 1.1121 1.1119 1.4051 1.085 1.3904 1.087 1.1039 1.1039 1.4006 1.3987 1.0916 1.081 1.3996 1.4107 1.0938 1.0937 1.0977 1.4002 1.0844 1.3908 1.0863 1.3957 1.0902 1.4035 1.09 1.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">15 16 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 13 1 1 5 11 11 11 15 15 34 10 10 16 10 10 17 2 2 2 12 12 38 3 3 13 14 14 18 16 16 17 2 2 21 3 3 3 42 42 43 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 20 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 14 14 5 12 12 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 13 18 18 18 40 40 17 41 41 21 22 22 42 43 44 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 24 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">118.039 118.0167 113.0344 118.7321 116.8834 115.9256 123.2656 119.3193 112.9073 110.6807 106.9933 109.6158 110.4522 105.9354 112.6775 106.9599 111.1045 109.4193 109.2677 107.235 110.3006 109.231 110.1447 109.7352 109.8227 107.559 111.2894 109.2762 108.5983 109.8588 111.0916 106.5961 119.9249 120.7292 119.1109 119.6741 123.0873 117.1848 110.155 111.3679 111.2331 109.3364 109.4157 105.2041 118.7878 122.912 118.2825 120.2637 120.178 119.5513 102.2238 109.2873 109.2708 112.5611 112.5414 110.5794 112.1117 125.1647 122.7232 121.6521 119.3231 119.0245 117.4595 122.133 120.4073 125.3344 112.6347 122.0309 110.2847 110.2867 101.8102 111.9281 111.0388 111.0566 118.1369 121.9441 119.919 118.4105 119.6165 121.973 120.8684 119.2137 119.9179 120.595 119.6958 119.7091 119.9582 120.1911 119.8507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">19 19 19 15 15 20 20 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 13 13 1 1 1 5 5 5 11 11 11 34 34 34 35 35 35 10 10 36 36 10 10 37 37 3 3 13 13 14 14 40 40 2 2 22 22 2 2 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">15 15 15 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">12 38 39 21 22 13 18 42 43 44 8 26 27 8 26 27 9 28 29 9 28 29 13 14 13 14 6 30 31 6 30 31 7 32 33 7 32 33 1 12 1 12 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 36 16 36 17 37 17 37 15 34 35 15 34 35 2 38 39 2 38 39 2 38 39 3 18 3 18 18 40 18 40 17 41 17 41 16 41 16 41 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">179.9238 60.4698 -60.6521 0.0948 -179.9212 -179.776 0.4591 61.8591 -62.272 179.7829 -45.5205 -168.8236 76.2015 96.9872 -26.3159 -141.2908 -9.4179 -129.6928 113.5804 -152.6637 87.0614 -29.6654 -166.7429 18.8755 -25.6453 159.9732 -9.9513 -130.6391 111.4366 -175.9005 63.4116 -54.5127 -43.4514 -164.9525 79.1384 123.0853 1.5843 -114.3248 172.3841 -10.1988 6.8869 -175.696 56.619 177.0045 -64.96 -179.4898 -59.1043 58.9312 -63.1311 57.2544 175.2899 54.6086 175.7695 -66.5335 173.4586 -65.3805 52.3165 -69.4097 51.7512 169.4482 -174.0656 4.3781 0.4068 178.8505 173.9764 -5.0628 -0.4503 -179.4895 1.2503 122.7403 -120.2499 -176.0711 -54.581 62.4287 179.3271 -63.5447 62.2273 56.6352 173.7634 -60.4646 -58.097 59.0312 -175.1968 179.8363 -0.3921 1.3199 -178.9085 0.4676 -179.7306 179.5128 -0.6854 -179.8664 -0.0698 0.3925 -179.8109 -0.4266 179.7732 179.771 -0.0292 179.9831 -0.02 0.0005 179.9975 -179.9842 0.0295 0.0003 -179.9859 -0.0028 179.9965 -179.9998 -0.0005 0.001 -179.9953 179.9868 -0.0094 0.0041 179.9984 -179.9952 -0.0009 -0.0032 -179.9975 179.9931 -0.0013</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">273</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 14653 LenP2D= 44709.</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= 298 RedAO= T EigKep= 5.34D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00093 0.00202 0.00257 0.00421 0.00585 0.00655 0.00831 0.00954 0.01056 0.01604 0.01693 0.01916 0.01975 0.01992 0.02010 0.02013 0.02028 0.02042 0.02061 0.02079 0.02081 0.02089 0.02097 0.02103 0.02114 0.02123 0.02130 0.02150 0.02162 0.02181 0.02456 0.02828 0.03330 0.03679 0.04184 0.04369 0.05219 0.05402 0.05509 0.05538 0.05619 0.05823 0.05935 0.06332 0.08253 0.08895 0.09000 0.09122 0.09181 0.09225 0.09543 0.09928 0.10590 0.10799 0.10840 0.12578 0.12755 0.13350 0.15925 0.15987 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16035 0.16128 0.16146 0.16333 0.19717 0.21144 0.21715 0.21925 0.21998 0.22002 0.22030 0.22279 0.23268 0.23467 0.23718 0.24693 0.24810 0.24849 0.24982 0.25057 0.25480 0.26287 0.26420 0.27980 0.29079 0.29374 0.30260 0.31239 0.31611 0.31823 0.31925 0.32067 0.32085 0.32207 0.32226 0.32300 0.32339 0.32354 0.32425 0.33045 0.33218 0.33248 0.33267 0.33945 0.34389 0.34429 0.34641 0.34799 0.34831 0.35063 0.35235 0.35251 0.35510 0.35676 0.35948 0.37053 0.39061 0.39448 0.41148 0.41660 0.41772 0.42804 0.43522 0.44703 0.45064 0.45464 0.45546 0.45949 0.46344 0.46677 0.49280 0.49645 0.50039 0.53318 0.87121</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.12765899D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00109481 0.00000147 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000058 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000008 0.005825 0.001095</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">-1.044434e-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">11 15 19 16 20 6 7 10 8 9 11 8 26 27 9 28 29 30 31 32 33 13 14 12 15 34 35 16 36 17 37 38 39 18 18 40 41 21 22 42 43 44 23 45 24 46 25 47 25 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.2747 1.474 1.4059 1.4075 1.4634 1.4714 1.4779 1.4045 1.4815 1.4815 1.3887 1.542 1.1046 1.1129 1.5371 1.1073 1.112 1.1054 1.11 1.1027 1.1082 1.4233 1.433 1.5322 1.5294 1.1078 1.107 1.4127 1.0928 1.4061 1.0936 1.1067 1.1061 1.4167 1.4143 1.0963 1.0928 1.4176 1.4176 1.1076 1.1076 1.1002 1.4148 1.0938 1.4087 1.0945 1.4119 1.096 1.4172 1.0959 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">15 16 6 6 7 8 8 9 4 4 4 8 8 26 4 4 4 9 9 28 5 5 5 6 6 30 5 5 5 7 7 32 4 4 13 1 1 5 11 11 11 15 15 34 10 10 16 10 10 17 2 2 2 12 12 38 3 3 13 14 14 18 16 16 17 2 2 21 3 3 3 42 42 43 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">19 20 7 10 10 9 11 11 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 14 14 5 12 12 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 13 18 18 18 40 40 17 41 41 21 22 22 42 43 44 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 24 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">117.4252 117.4128 117.0718 121.912 120.9547 116.6981 123.8376 119.2445 111.1581 109.245 112.1097 107.3384 109.543 107.2561 110.6072 109.3057 111.626 108.2481 109.6839 107.2529 110.7587 110.2424 110.5355 108.5186 108.9774 107.7282 110.7956 107.4373 110.1981 110.9081 109.9158 107.5045 120.3457 121.4388 118.2153 121.6598 121.6496 116.6905 110.5891 110.5317 110.8412 109.0548 109.3566 106.3607 120.6194 121.9936 117.359 120.0249 120.881 119.0544 105.5745 110.4848 110.5737 110.9581 110.93 108.3273 114.3919 124.2651 121.3403 122.0762 118.8767 119.0403 117.7212 121.9931 120.2849 124.2526 115.4009 120.3466 111.4126 111.4202 105.1552 109.4578 109.6341 109.6719 119.1825 121.241 119.5765 119.7259 118.7059 121.5683 120.9244 119.0791 119.9965 120.5379 119.3973 120.0648 119.2828 120.3581 120.3591</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">19 19 19 15 15 20 20 16 16 16 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 14 14 4 4 13 13 1 1 1 5 5 5 11 11 11 34 34 34 35 35 35 10 10 36 36 10 10 37 37 3 3 13 13 14 14 40 40 2 2 22 22 2 2 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">15 15 15 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">12 38 39 21 22 13 18 42 43 44 8 26 27 8 26 27 9 28 29 9 28 29 13 14 13 14 6 30 31 6 30 31 7 32 33 7 32 33 1 12 1 12 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 36 16 36 17 37 17 37 15 34 35 15 34 35 2 38 39 2 38 39 2 38 39 3 18 3 18 18 40 18 40 17 41 17 41 16 41 16 41 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">179.91 59.8763 -60.0419 0.356 -179.6506 178.9423 -0.4602 61.6943 -60.8669 -179.6109 -34.8223 -153.0898 88.1613 148.0051 29.7375 -89.0113 -21.014 -140.1046 101.4098 156.1873 37.0967 -81.3888 -168.296 11.8903 14.6399 -165.1739 -19.7842 -139.9034 101.1034 165.6563 45.5372 -73.4561 -35.8608 -157.1537 86.0076 138.9608 17.6679 -99.1708 177.0764 -2.8678 2.6473 -177.2969 56.6336 177.7768 -65.1728 176.0457 -62.811 54.2393 -67.8134 53.3299 170.3803 57.7738 176.9977 -64.2598 177.5023 -63.2738 55.4686 -65.778 53.4459 172.1883 -179.6984 2.2805 0.1213 -177.8999 -179.8406 2.4748 0.3418 -177.3428 -4.0085 116.8617 -125.4655 175.9357 -63.1941 54.4787 -179.6998 -59.9777 60.4866 58.5561 178.2782 -61.2575 -57.3698 62.3524 -177.1834 -179.9018 -0.48 -1.7915 177.6303 -0.4685 -179.5091 177.2583 -1.7823 179.7214 -0.5951 0.3586 -179.9579 0.1164 -179.5727 179.1555 -0.5337 179.9706 -0.0115 -0.0225 179.9955 -179.978 0.0323 0.0157 -179.974 0.016 -179.9948 179.9983 -0.0125 -0.0021 -179.9932 179.9874 -0.0038 -0.0026 179.9834 -179.9917 -0.0057 -0.0045 -179.9904 179.9866</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.487232"
                                 y3="-0.882728"
                                 z3="2.261654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.019513"
                                 y3="0.003005"
                                 z3="-0.916033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.110457"
                                 y3="1.964357"
                                 z3="0.993746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.037285"
                                 y3="-1.626513"
                                 z3="0.479341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.119319"
                                 y3="-1.675709"
                                 z3="0.869867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.12747"
                                 y3="-2.410623"
                                 z3="-0.397053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.402713"
                                 y3="-1.230042"
                                 z3="1.77877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.711826"
                                 y3="-1.805635"
                                 z3="-0.487065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.044698"
                                 y3="-1.915026"
                                 z3="2.008971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.919564"
                                 y3="-0.685402"
                                 z3="-0.118908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.123695"
                                 y3="-1.08173"
                                 z3="1.110493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.984674"
                                 y3="-0.769439"
                                 z3="-0.092784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.584517"
                                 y3="0.26115"
                                 z3="0.682274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.232306"
                                 y3="-0.7614"
                                 z3="-1.502276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.337599"
                                 y3="-0.217991"
                                 z3="0.356518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.544905"
                                 y3="1.096296"
                                 z3="0.08691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.190109"
                                 y3="0.083584"
                                 z3="-2.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.86388"
                                 y3="1.032176"
                                 z3="-1.27539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.299544"
                                 y3="0.511506"
                                 z3="-0.885093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.123314"
                                 y3="2.882622"
                                 z3="0.515944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.013336"
                                 y3="0.837228"
                                 z3="0.273899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.847783"
                                 y3="0.680823"
                                 z3="-2.173876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.310043"
                                 y3="1.345484"
                                 z3="0.129828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.138259"
                                 y3="1.187901"
                                 z3="-2.282633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.873688"
                                 y3="1.52175"
                                 z3="-1.134778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.557539"
                                 y3="-2.511607"
                                 z3="-1.421726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.083788"
                                 y3="-3.444833"
                                 z3="0.020223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.757755"
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                                 z3="-0.982941">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-0.578849"
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                                 id="a33"
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                                 id="a36"
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                                 z3="-0.234676">
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                                 x3="-7.383422"
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                                 id="a46"
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                                 y3="0.415321"
                                 z3="-3.047005">
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                           </atom>
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                                 id="a47"
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                                 y3="1.605097"
                                 z3="1.020998">
                              <property dictRef="g:atomicType">
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                                 id="a48"
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                                 y3="1.327311"
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                                 id="a49"
                                 x3="8.88091"
                                 y3="1.917046"
                                 z3="-1.233801">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-8.372627"
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                                 z3="-0.693845">
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                                 x3="-1.956243"
                                 y3="-2.391705"
                                 z3="-0.700605">
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                                 x3="-2.965855"
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                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 4.213798 0.000000 9.087629 11.872826 0.000000 5.034550 7.507975 4.822090 0.000000 2.326297 4.876875 7.431963 2.908889 0.000000 4.799091 6.650541 6.162666 1.471394 2.488387 0.000000 4.118545 7.206802 5.050291 1.477867 2.484890 2.515625 0.000000 3.697121 5.143811 7.162538 2.486082 1.481527 1.541992 2.825885 0.000000 2.789841 6.214101 6.543132 2.479076 1.481540 2.737758 1.537102 2.522343 0.000000 6.404886 8.819946 3.698150 1.404501 4.311395 2.514452 2.508385 3.751345 3.769108 0.000000 1.274704 3.770604 8.649544 4.279244 1.388713 3.805244 3.671589 2.532737 2.476641 5.675839 0.000000 2.453992 2.392136 9.650561 5.179726 2.487476 4.400256 4.865395 2.905919 3.863195 6.531667 1.532175 0.000000 7.007008 9.692007 2.370451 2.453253 5.161207 3.806773 2.901487 4.833178 4.384474 1.423340 6.446077 7.416723 0.000000 7.445676 9.496663 4.224300 2.474992 5.220298 2.941010 3.818004 4.379848 4.871089 1.432985 6.598029 7.280548 2.451113 0.000000 2.762114 1.473973 10.923612 6.598188 3.793385 5.905439 6.096169 4.419684 4.989515 7.963557 2.516921 1.529437 8.756813 8.778816 0.000000 8.418589 11.025228 1.407539 3.745705 6.546161 4.971984 4.307834 6.111428 5.773733 2.463675 7.846272 8.774169 1.412651 2.820739 10.135517 0.000000 8.775651 10.845949 3.748815 3.750671 6.583916 4.342946 4.957148 5.753684 6.140635 2.459048 7.961808 8.651221 2.809741 1.406081 10.145109 2.423125 0.000000 9.237571 11.575734 2.496727 4.278972 7.183968 5.215588 5.189108 6.525401 6.553414 2.874519 8.541186 9.348922 2.466676 2.467705 10.789751 1.416708 1.414337 0.000000 5.157711 1.405908 13.151411 8.862954 6.169791 8.043400 8.472906 6.533295 7.434713 10.184041 4.962130 3.717076 11.009894 10.892982 2.461323 12.353257 12.240536 12.944739 0.000000 10.546089 13.259668 1.463358 6.150584 8.847272 7.417870 6.489115 8.494296 7.975217 4.914262 10.086161 11.052430 3.712838 5.132291 12.348015 2.453401 4.293776 2.881775 14.548320 0.000000 5.168000 2.495938 13.636774 9.464857 6.653394 8.781483 8.874585 7.282949 7.744729 10.821959 5.319714 4.383138 11.550458 11.649860 2.885939 12.929032 13.007657 13.629161 1.417608 15.065656 0.000000 6.487253 2.386585 14.096820 9.804821 7.253347 8.885786 9.558269 7.398104 8.599814 11.074618 6.151827 4.767388 11.954009 11.673422 3.735442 13.253900 12.994009 13.759189 1.417556 15.457117 2.459600 0.000000 6.509414 3.761623 14.995384 10.874691 8.066005 10.189069 10.266008 8.686533 9.135668 12.227612 6.726087 5.789040 12.937841 13.055074 4.299931 14.313790 14.409355 15.025666 2.442770 16.422791 1.414798 2.823669 0.000000 7.588943 3.689240 15.407263 11.165291 8.560248 10.274111 10.854052 8.778561 9.861901 12.445577 7.393730 6.080011 13.292182 13.071248 4.904441 14.601062 14.392309 15.138019 2.444251 16.775271 2.832292 1.408729 2.441220 0.000000 7.608422 4.234707 15.836058 11.660874 8.927118 10.873034 11.183024 9.361014 10.110366 12.984763 7.650286 6.519333 13.755596 13.719922 5.141307 15.103581 15.061697 15.739203 2.831742 17.238261 2.459349 2.453948 1.411940 1.417214 0.000000 5.737585 7.046159 6.236580 2.111053 3.418712 1.104595 3.399585 2.147806 3.814762 2.644891 4.644710 4.969101 3.996620 2.614751 6.497961 4.959000 3.933221 4.960326 8.451759 7.371993 9.321994 9.151375 10.708749 10.557248 11.276714 0.000000 4.936412 6.930975 6.707792 2.153155 2.805756 1.112861 3.045623 2.182721 2.917455 3.061549 4.040811 4.695109 4.385263 3.258210 6.153863 5.480713 4.631783 5.609471 8.303043 7.922877 9.002803 9.164956 10.404210 10.539499 11.110612 1.785467 0.000000 4.756401 8.181092 4.545346 2.119525 3.426660 3.350819 1.107345 3.880487 2.157514 2.668563 4.531145 5.840640 2.667700 3.997563 6.994095 3.968633 4.946028 4.969158 9.410268 5.971526 9.715541 10.546184 11.091759 11.816712 12.074200 4.202186 3.678886 0.000000 4.180377 7.043239 5.019716 2.152184 2.786889 3.140204 1.111979 3.102006 2.179592 2.993172 3.756023 4.834826 3.088495 4.361121 5.971000 4.460973 5.402036 5.478047 8.261980 6.471789 8.647487 9.330590 10.009318 10.596786 10.912400 3.860982 3.897113 1.786930 0.000000 4.008012 4.670413 8.139003 3.425314 2.133113 2.163906 3.882072 1.105428 3.365539 4.605687 2.772286 2.664873 5.798566 4.986819 4.170438 7.016017 6.359512 7.281784 6.070846 9.428642 6.947159 6.819820 8.325104 8.215997 8.893523 2.477693 2.453042 4.899138 4.202024 0.000000 4.108877 5.113109 6.997753 2.774845 2.140271 2.173259 3.080235 1.109999 3.129909 3.869595 2.952957 3.083999 4.790078 4.556126 4.521743 6.026661 5.833209 6.496132 6.479572 8.311001 7.285077 7.268485 8.660363 8.642524 9.272478 2.429493 3.090154 4.181296 2.972150 1.789226 0.000000 2.321304 6.226137 6.982057 3.439060 2.095271 3.819116 2.188274 3.400564 1.102745 4.641679 2.519521 4.030310 5.017058 5.846129 4.871564 6.398106 7.053668 7.322941 7.320382 8.433157 7.435426 8.580442 8.782610 9.760515 9.860066 4.877639 4.004558 2.525711 2.487276 4.198522 3.859870 0.000000 3.295207 6.743533 6.821970 2.770403 2.134637 2.874611 2.179712 3.006927 1.108156 3.941116 3.068602 4.414441 4.670120 4.855947 5.529321 5.976068 6.115722 6.624514 7.957635 8.200413 8.255026 9.117599 9.637172 10.376340 10.618872 3.971323 2.625135 2.462294 3.095692 3.646391 3.850399 1.783023 0.000000 3.158661 2.605959 10.005311 5.324653 2.815887 4.287541 5.258781 2.920349 4.226776 6.648038 2.183006 1.107839 7.693443 7.205183 2.161669 9.010543 8.593006 9.435013 3.945723 11.372390 4.771499 4.819602 6.131975 6.166092 6.734521 4.758069 4.398453 6.235211 5.411005 2.286543 3.318071 4.586961 4.552523 0.000000 3.206847 2.600234 9.316432 5.041633 2.760353 4.303615 4.848554 2.765850 4.163926 6.301373 2.186276 1.106972 7.145670 7.031178 2.164919 8.455602 8.349682 9.015993 3.941649 10.684817 4.774708 4.808939 6.133908 6.157240 6.731121 4.695829 4.828421 5.899680 4.637044 2.613294 2.544797 4.418155 4.872769 1.773013 0.000000 6.575804 9.477289 2.515729 2.727199 4.996828 4.179770 2.591954 4.930859 4.100961 2.206433 6.163880 7.229360 1.092810 3.460345 8.458873 2.146795 3.900995 3.432862 10.737113 3.976349 11.169809 11.748312 12.533925 13.043974 13.414940 4.558100 4.813068 2.219545 2.527345 5.984570 4.822840 4.518441 4.541215 7.651228 6.974539 0.000000 7.361941 9.115783 5.317219 2.739580 5.082912 2.625798 4.187039 4.094792 4.952417 2.204108 6.425253 6.968718 3.452514 1.093607 8.490538 3.913331 2.160226 3.444649 10.520874 6.197977 11.346811 11.237566 12.744555 12.643441 13.349718 2.105944 2.733794 4.525683 4.824782 4.479924 4.409247 6.010509 4.826396 6.735164 6.767128 4.387246 0.000000 2.736175 2.130520 10.807639 6.791719 4.067971 6.314444 6.106198 4.830779 5.097583 8.129994 2.777367 2.185134 8.762862 9.077443 1.106699 10.144545 10.405136 10.918624 2.761822 12.241495 2.844600 4.081483 4.195149 5.107432 5.163604 6.948381 6.679809 6.953864 5.814362 4.804782 4.774328 4.791195 5.781106 3.091635 2.532047 8.339275 8.915063 0.000000 2.692794 2.131208 11.415302 7.007024 4.108958 6.301121 6.444138 4.919349 5.155286 8.404228 2.780816 2.184359 9.221189 9.212057 1.106142 10.617297 10.601139 11.269907 2.764109 12.854057 2.843280 4.086912 4.195469 5.112778 5.166867 6.986542 6.370570 7.249076 6.459156 4.627967 5.229104 4.958146 5.516395 2.520004 3.092657 8.922063 8.886913 1.793934 0.000000 9.596242 11.449518 4.654256 4.631731 7.353855 4.979677 5.925670 6.413995 7.008852 3.446590 8.724231 9.316293 3.905997 2.160519 10.833352 3.418192 1.096315 2.169704 12.852925 4.958727 13.687531 13.534446 15.083493 14.940870 15.675827 4.418426 5.150136 5.954978 6.411486 6.879312 6.527684 7.971558 6.904036 9.151621 9.013100 4.997283 2.466802 11.169741 11.279500 0.000000 10.322604 12.636738 2.798216 5.371734 8.276601 6.279548 6.256932 7.597869 7.631221 3.967250 9.632699 10.427766 3.465079 3.451739 11.870705 2.200440 2.180274 1.092843 14.006181 2.590276 14.704189 14.797605 16.097625 16.177478 16.797321 5.964210 6.643148 5.980421 6.512996 8.330301 7.541883 8.379448 7.681042 10.504595 10.071348 4.339186 4.334156 11.991539 12.360438 2.497695 0.000000 10.949868 13.777859 2.133485 6.444435 9.215627 7.663367 6.859522 8.866629 8.279429 5.158184 10.499071 11.509505 4.093197 5.194630 12.839979 2.780595 4.227749 2.870010 15.091639 1.107632 15.611209 16.016845 16.988250 17.354187 17.820482 7.623354 8.027546 6.262833 7.008222 9.758187 8.805730 8.780485 8.359716 11.754199 11.215743 4.494549 6.206759 12.798715 13.279790 4.757141 2.378967 0.000000 10.974905 13.389517 2.133586 6.427025 9.162217 7.585227 6.926248 8.648775 8.440476 5.142252 10.410309 11.252133 4.079059 5.181562 12.578738 2.774841 4.217362 2.864664 14.688259 1.107642 15.289024 15.515785 16.639490 16.841803 17.380197 7.384363 8.161877 6.561893 6.845356 9.533631 8.372023 8.970191 8.719592 11.543431 10.793356 4.465924 6.205681 12.494111 13.154778 4.753274 2.385493 1.808614 0.000000 10.961234 13.788605 2.047837 6.867804 9.421881 8.206330 7.010921 9.185196 8.488314 5.731666 10.595575 11.608568 4.417804 6.110426 12.834059 3.331343 5.359398 3.955427 15.035632 1.100188 15.480969 15.979542 16.813590 17.265745 17.667447 8.235964 8.741653 6.424298 6.891866 10.168268 8.960948 8.824452 8.767544 12.010612 11.239678 4.437150 7.192073 12.641589 13.341630 6.055085 3.683994 1.804493 1.804920 0.000000 4.380267 2.785461 13.067596 8.978247 6.127650 8.408248 8.258770 6.948989 7.076557 10.350904 4.749271 4.097277 11.014613 11.260840 2.576326 12.411471 12.619306 13.179301 2.194184 14.513917 1.093813 3.457624 2.173880 3.926009 3.443899 9.056134 8.603649 9.025313 8.050519 6.734571 7.017718 6.656212 7.575233 4.617904 4.627115 10.574850 11.017891 2.346746 2.339969 13.350003 14.261085 15.041344 14.805747 14.892345 0.000000 6.776541 2.565141 13.862576 9.557380 7.189504 8.553594 9.471377 7.114232 8.608265 10.768591 6.240039 4.752145 11.708452 11.258097 4.035655 12.960184 12.548870 13.371637 2.167484 15.182712 3.440953 1.094547 3.917980 2.190202 3.454886 8.695476 8.855825 10.505975 9.261637 6.451969 6.940331 8.723254 9.119065 4.658458 4.642152 11.589494 10.771592 4.514332 4.521072 13.025146 14.386585 15.735236 15.174968 15.755751 4.350681 0.000000 6.833486 4.657855 15.463804 11.446289 8.607751 10.846743 10.724185 9.364970 9.556763 12.810163 7.233633 6.475528 13.455065 13.705876 4.949471 14.844439 15.060696 15.622087 3.432636 16.904554 2.170282 3.919655 1.096001 3.437207 2.177640 11.439849 11.038242 11.478979 10.462217 9.075746 9.370948 9.092856 10.041598 6.885865 6.891134 12.986565 13.439291 4.712782 4.711377 15.775211 16.698545 17.468313 17.175825 17.245675 2.487372 5.013910 0.000000 8.591013 4.554071 16.169386 11.934776 9.420056 10.989377 11.710589 9.517234 10.766236 13.179352 8.313900 6.934697 14.057321 13.734053 5.866036 15.335252 15.032410 15.814796 3.434773 17.510708 3.928139 2.168176 3.436693 1.095860 2.183006 11.187043 11.265186 12.702566 11.446726 8.897646 9.342257 10.722923 11.277829 6.940526 6.928690 13.852776 13.268905 6.109547 6.116056 15.532437 16.836151 18.098219 17.524138 18.024314 5.021869 2.519755 4.346828 0.000000 8.618714 5.329427 16.886950 12.746736 10.004400 11.967476 12.245628 10.455027 11.165522 14.071045 8.714056 7.608739 14.825913 14.813553 6.213718 16.174552 16.153598 16.823094 3.926749 18.289804 3.450870 3.445968 2.180689 2.185454 1.095007 12.369958 12.199251 13.123003 11.959446 9.986429 10.358109 10.880651 11.669339 7.821210 7.817915 14.466017 14.443931 6.190396 6.193815 16.768240 17.880014 18.883716 18.432298 18.700672 4.345373 4.363209 2.513307 2.519655 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7660936 0.0516058 0.0506144</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= 274 274 274 274 274 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 19701 NPrTT= 100278 LenC2= 14035 LenP2D= 43119.</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= 298 RedAO= T EigKep= 5.72D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 264 264 264 265 265 MxSgAt= 49 MxSgA2= 49.</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">-1109.80729998700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.82287567419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015575687187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.07629597404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253420299858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.90342431098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.172871663064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.19428919915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290864888167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21129994113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017010741981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21290368134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001603740208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21309196669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188285357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21310592144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013954751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21322555009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119628646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323024897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004698880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21322857430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001674670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323119426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002619958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323124661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323124783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323124803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323124799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.21323124802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1110.21323125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.105534589988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.598861983668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.377347343906e+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">IVT=      288636 IEndB=      288636 NGot=   402653184 MDV=   402470291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470291 LenY=   402381046</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">Fock matrices will be formed incrementally for  20 cycles.</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">-9.59103082e-01 -1.90726527e-01 -7.81296113e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027929256 0.015772536 0.064393243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010374412 -0.004138573 -0.002135868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003052595 0.006485345 0.011492795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015572258 0.010951133 -0.009402713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008642714 0.005108584 -0.002284064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005722276 -0.011464198 0.000941496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010581397 -0.003374238 0.006285346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006101949 -0.000015844 -0.003265719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003529083 -0.005965635 0.005082711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004906440 -0.015623400 0.006753517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030524370 -0.020034048 -0.047020285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452998 0.000453005 -0.004348164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754908 -0.002527920 -0.006541531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703351 -0.004016787 -0.002136590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595565 -0.001176987 -0.008429084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006740749 -0.002306345 0.007011647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000824418 -0.000877718 -0.010816144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004065843 0.003520696 -0.000273118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421015 -0.001328398 -0.012299058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972209 0.000516054 0.012899405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001464173 -0.000439107 0.004314125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002001685 0.000856375 0.002047956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005987349 0.002677367 0.008601986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005828405 0.001920374 -0.010379388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009854495 0.003815400 -0.001302752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006325222 0.000233392 0.011849698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544962 0.004485561 -0.003919910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005444826 0.002678441 0.000879918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214746 -0.003462342 -0.002597380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003126611 0.001461483 -0.000129079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246163 -0.002998717 0.000419746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154528 -0.001859019 -0.011291935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001478522 0.003632346 0.000638594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100168 0.001999617 0.002998612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656191 -0.000797464 0.002483075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443632 0.000453656 0.003979430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715201 -0.000087508 -0.004375300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907158 -0.001194373 0.004166981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002330088 -0.000228979 0.004103925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226811 -0.000476903 -0.003149531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005802552 0.005020241 -0.002997605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008096033 -0.000546095 -0.004559589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000689010 0.006515562 -0.006668845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747669 0.005276328 -0.002642177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003136029 -0.000998828 0.005440884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003736699 -0.001581448 -0.002992477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002132521 0.000967484 0.003193659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001723486 0.000541138 -0.003784945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005534220 0.002178757 -0.000235497</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064393243</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009235262</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">-1110.23190674686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192757230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020825439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192757549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192766930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192769016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192769399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192769425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192769429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23192769431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1110.23192769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104718260697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.506706536071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.331676882800e+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">IVT=      288636 IEndB=      288636 NGot=   402653184 MDV=   402470291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470291 LenY=   402381046</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">Fock matrices will be formed incrementally for  20 cycles.</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="298">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-18.787062 -18.786043 -18.734162 -14.040537 -14.022740 -10.003625 -9.959729 -9.958484 -9.957426 -9.952662 -9.952570 -9.947145 -9.946906 -9.944246 -9.942835 -9.918028 -9.904167 -9.903781 -9.903594 -9.901305 -9.898670 -9.896776 -9.893386 -9.892809 -9.890985 -0.963014 -0.961017 -0.949000 -0.887220 -0.851419 -0.769264 -0.764142 -0.728123 -0.718760 -0.695502 -0.681483 -0.673103 -0.662306 -0.642412 -0.632087 -0.616693 -0.594128 -0.562562 -0.545059 -0.536683 -0.532042 -0.523667 -0.498447 -0.485998 -0.478751 -0.472425 -0.455349 -0.444145 -0.440551 -0.433738 -0.431232 -0.415806 -0.411943 -0.410945 -0.407708 -0.397535 -0.393031 -0.390383 -0.379810 -0.375735 -0.371723 -0.370719 -0.362240 -0.355714 -0.351196 -0.350616 -0.341304 -0.333671 -0.330325 -0.325844 -0.322922 -0.317286 -0.314384 -0.307884 -0.306801 -0.279760 -0.277201 -0.274672 -0.270778 -0.243866 -0.222537 -0.211472 -0.205885 -0.189291 -0.189201 -0.165904 -0.033870 -0.028282 -0.027562 -0.020821 -0.011002 0.047682 0.049091 0.057972 0.065671 0.082421 0.085906 0.089860 0.094520 0.098850 0.102063 0.104511 0.107783 0.109187 0.113473 0.121263 0.127135 0.131985 0.134389 0.137807 0.141172 0.145962 0.150125 0.154912 0.160786 0.162079 0.164161 0.169267 0.171592 0.172290 0.175305 0.180771 0.185166 0.193129 0.200572 0.205542 0.212332 0.217025 0.221700 0.223802 0.231084 0.231383 0.234763 0.245062 0.248220 0.256221 0.258766 0.259786 0.268862 0.271561 0.277759 0.280073 0.289709 0.291725 0.297035 0.302083 0.305057 0.310831 0.316426 0.321603 0.326450 0.333856 0.337151 0.340851 0.343921 0.354796 0.357691 0.365598 0.367881 0.373148 0.376662 0.382535 0.383075 0.388668 0.396071 0.400660 0.403749 0.406845 0.408849 0.413118 0.419827 0.423835 0.424927 0.427544 0.431816 0.438555 0.444032 0.445316 0.450621 0.453843 0.472866 0.476579 0.480662 0.489492 0.494119 0.502195 0.510223 0.522324 0.529946 0.540601 0.546714 0.569104 0.586824 0.607432 0.615395 0.620297 0.629114 0.634687 0.638636 0.642062 0.654657 0.656230 0.663616 0.674728 0.699648 0.715183 0.728875 0.738220 0.788820 0.796055 0.802603 0.803563 0.817207 0.829301 0.835089 0.839513 0.861791 0.877887 0.885459 0.892839 0.905457 0.913439 0.917056 0.931284 0.938771 0.946373 0.958081 0.970244 0.979073 0.982583 1.002813 1.003819 1.009635 1.032914 1.040808 1.046973 1.049515 1.056405 1.062232 1.077886 1.090953 1.105512 1.107392 1.119461 1.122252 1.145015 1.153103 1.168031 1.184038 1.185698 1.191093 1.210861 1.227332 1.283711 1.294952 1.297721 1.318271 1.330724 1.339313 1.356849 1.430982 1.485710 1.497489 1.560745 1.634646 1.676653 1.793635 1.812752 22.284723 22.291362 22.421699 22.487678 22.516525 22.532944 22.544028 22.554238 22.557569 22.560401 22.581996 22.600245 22.634662 22.638570 22.651944 22.663612 22.679647 22.726337 22.774740 22.787758 31.513727 31.563135 41.551788 41.564702 41.574261</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">29.116187 29.116590 29.117841 22.045970 22.046808 15.958154 15.957224 15.956775 15.957834 15.958341 15.957738 15.957409 15.958399 15.958035 15.957255 15.954782 15.956045 15.955833 15.956361 15.954963 15.954779 15.956271 15.954937 15.954841 15.953391 2.516308 2.537161 2.383161 1.841664 2.055011 1.532856 1.574628 1.470449 1.578676 1.655041 1.630030 1.603295 1.730111 1.730162 1.545267 1.590671 1.655558 1.629163 1.467501 1.547422 1.509048 1.516904 1.456450 1.270655 1.262895 1.071530 1.380044 1.363834 1.014172 1.340756 1.499243 1.499815 1.579703 1.427928 1.154835 1.136210 1.226066 1.297400 1.236487 1.479895 1.231349 1.281078 1.304737 1.406970 1.444860 1.247027 1.569293 1.834657 1.193210 1.132730 1.471881 1.455459 1.519700 1.528727 1.484793 1.494665 1.971069 2.076968 1.481020 1.304256 1.132056 1.984470 2.334624 1.675815 1.691589 1.535363 1.371273 1.963899 1.497553 1.635461 1.673524 1.858732 1.275747 2.069978 1.633628 1.446525 1.299485 1.316750 1.160802 1.268851 1.417195 1.366711 1.747291 1.707224 1.216269 1.302009 1.346034 1.376614 1.205809 1.205354 1.486128 1.186068 1.275918 1.361319 1.572026 1.321284 1.444979 1.559148 1.204926 1.526439 1.707136 1.783110 1.729691 1.561386 1.569784 1.320584 1.625082 1.461710 1.394933 1.356812 1.340227 1.355796 1.126641 1.263707 1.630327 1.484924 1.657181 1.238248 1.297173 1.884335 1.546312 1.780688 1.463884 1.415019 1.779851 2.019644 1.661924 1.951603 1.567144 1.750332 1.566259 1.685433 1.311819 1.384308 1.959771 1.802069 1.556219 1.588206 1.656457 1.828495 1.512235 1.734545 1.636557 2.009553 1.966717 1.701808 1.799850 1.605602 1.783239 1.900733 2.126808 1.821073 2.139023 1.952742 1.850418 2.234031 2.400131 2.300108 2.112587 2.139890 1.827472 1.596133 2.040153 2.112310 1.993913 2.048122 2.747461 2.129078 2.036576 2.103118 2.299693 2.048360 2.213897 2.155471 2.528884 2.883560 2.591259 2.272744 2.429439 2.177804 2.071957 2.176998 2.131154 2.325104 2.008119 3.007808 2.664538 2.352982 2.606508 2.623730 2.389345 2.571465 2.742868 2.769309 2.545653 2.495397 2.970803 2.875139 2.892801 2.960387 2.808622 2.836519 2.938273 2.789033 2.947703 2.898717 2.933525 2.849361 2.989851 2.842303 2.974669 2.906792 2.871618 2.875278 2.792566 2.553562 2.866083 2.595984 2.794232 2.939824 2.828237 2.631378 2.779562 2.711747 2.783961 2.686185 2.714340 2.789592 2.809425 2.654952 2.740009 2.676527 2.622945 2.762596 2.777432 2.762941 2.748948 3.378808 2.716410 2.785287 3.013985 3.028288 2.989590 4.046613 3.653074 5.146804 5.383051 5.355627 57.409260 57.410375 57.405279 57.406764 57.390751 57.404498 57.405329 57.406018 57.407585 57.409692 57.405629 57.383663 57.391608 57.384007 57.393402 57.387365 57.393127 57.399641 57.381331 57.382254 80.072436 80.070145 105.844733 105.841542 105.841953</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.104718260697D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9567.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T15:25:40.000+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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.262724 -0.268190 -0.268957 -0.161045 -0.148713 -0.474514 -0.376690 -0.325139 -0.449407 0.506453 0.243546 -0.505606 -0.521877 -0.408547 -0.327697 0.356997 -0.231319 -0.415486 0.390043 -0.538308 -0.372586 -0.401482 -0.222947 -0.196739 -0.263826 0.219617 0.236168 0.228884 0.227718 0.217189 0.231966 0.277486 0.225612 0.243421 0.242763 0.274463 0.201354 0.231561 0.230291 0.219499 0.247740 0.222608 0.222230 0.242027 0.262527 0.254782 0.226564 0.228207 0.230083</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-10.00363 -9.95973 -9.95848 -9.95743 -9.95266 -9.95257 -9.94715 -9.94691 -9.94425 -9.94283 -9.91803 -9.90417 -9.90378 -9.90359 -9.90131 -9.89867 -9.89678 -9.89339 -9.89281 -9.89098 -0.96301 -0.96102 -0.94900 -0.88722 -0.85142 -0.76926 -0.76414 -0.72812 -0.71876 -0.69550 -0.68148 -0.67310 -0.66231 -0.64241 -0.63209 -0.61669 -0.59413 -0.56256 -0.54506 -0.53668 -0.53204 -0.52367 -0.49845 -0.48600 -0.47875 -0.47242 -0.45535 -0.44414 -0.44055 -0.43374 -0.43123 -0.41581 -0.41194 -0.41094 -0.40771 -0.39754 -0.39303 -0.39038 -0.37981 -0.37574 -0.37172 -0.37072 -0.36224 -0.35571 -0.35120 -0.35062 -0.34130 -0.33367 -0.33033 -0.32584 -0.32292 -0.31729 -0.31438 -0.30788 -0.30680 -0.27976 -0.27720 -0.27467 -0.27078 -0.24387 -0.22254 -0.21147 -0.20588 -0.18929 -0.18920 -0.16590</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.03387 -0.02828 -0.02756 -0.02082 -0.01100 0.04768 0.04909 0.05797 0.06567 0.08242 0.08591 0.08986 0.09452 0.09885 0.10206 0.10451 0.10778 0.10919 0.11347 0.12126 0.12713 0.13199 0.13439 0.13781 0.14117 0.14596 0.15013 0.15491 0.16079 0.16208 0.16416 0.16927 0.17159 0.17229 0.17530 0.18077 0.18517 0.19313 0.20057 0.20554 0.21233 0.21702 0.22170 0.22380 0.23108 0.23138 0.23476 0.24506 0.24822 0.25622 0.25877 0.25979 0.26886 0.27156 0.27776 0.28007 0.28971 0.29172 0.29703 0.30208 0.30506 0.31083 0.31643 0.32160 0.32645 0.33386 0.33715 0.34085 0.34392 0.35480 0.35769 0.36560 0.36788 0.37315 0.37666 0.38253 0.38308 0.38867 0.39607 0.40066 0.40375 0.40684 0.40885 0.41312 0.41983 0.42384 0.42493 0.42754 0.43182 0.43856 0.44403 0.44532 0.45062 0.45384 0.47287 0.47658 0.48066 0.48949 0.49412 0.50219 0.51022 0.52232 0.52995 0.54060 0.54671 0.56910 0.58682 0.60743 0.61539 0.62030 0.62911 0.63469 0.63864 0.64206 0.65466 0.65623 0.66362 0.67473 0.69965 0.71518 0.72888 0.73822 0.78882 0.79605 0.80260 0.80356 0.81721 0.82930 0.83509 0.83951 0.86179 0.87789 0.88546 0.89284 0.90546 0.91344 0.91706 0.93128 0.93877 0.94637 0.95808 0.97024 0.97907 0.98258 1.00281 1.00382 1.00964 1.03291 1.04081 1.04697 1.04951 1.05641 1.06223 1.07789 1.09095 1.10551 1.10739 1.11946 1.12225 1.14502 1.15310 1.16803 1.18404 1.18570 1.19109 1.21086 1.22733 1.28371 1.29495 1.29772 1.31827 1.33072 1.33931 1.35685 1.43098 1.48571 1.49749 1.56074 1.63465 1.67665 1.79364 1.81275 22.28472 22.29136 22.42170 22.48768 22.51652 22.53294 22.54403 22.55424 22.55757 22.56040 22.58200 22.60024 22.63466 22.63857 22.65194 22.66361 22.67965 22.72634 22.77474 22.78776 31.51373 31.56313 41.55179 41.56470 41.57426</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="298">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="298">-18.78706 -18.78604 -18.73416 -14.04054 -14.02274 -10.00363 -9.95973 -9.95848 -9.95743 -9.95266 -9.95257 -9.94715 -9.94691 -9.94425 -9.94283 -9.91803 -9.90417 -9.90378 -9.90359 -9.90131 -9.89867 -9.89678 -9.89339 -9.89281 -9.89098 -0.96301 -0.96102 -0.94900 -0.88722 -0.85142 -0.76926 -0.76414 -0.72812 -0.71876 -0.69550 -0.68148 -0.67310 -0.66231 -0.64241 -0.63209 -0.61669 -0.59413 -0.56256 -0.54506 -0.53668 -0.53204 -0.52367 -0.49845 -0.48600 -0.47875 -0.47242 -0.45535 -0.44414 -0.44055 -0.43374 -0.43123 -0.41581 -0.41194 -0.41094 -0.40771 -0.39754 -0.39303 -0.39038 -0.37981 -0.37574 -0.37172 -0.37072 -0.36224 -0.35571 -0.35120 -0.35062 -0.34130 -0.33367 -0.33033 -0.32584 -0.32292 -0.31729 -0.31438 -0.30788 -0.30680 -0.27976 -0.27720 -0.27467 -0.27078 -0.24387 -0.22254 -0.21147 -0.20588 -0.18929 -0.18920 -0.16590 -0.03387 -0.02828 -0.02756 -0.02082 -0.01100 0.04768 0.04909 0.05797 0.06567 0.08242 0.08591 0.08986 0.09452 0.09885 0.10206 0.10451 0.10778 0.10919 0.11347 0.12126 0.12713 0.13199 0.13439 0.13781 0.14117 0.14596 0.15013 0.15491 0.16079 0.16208 0.16416 0.16927 0.17159 0.17229 0.17530 0.18077 0.18517 0.19313 0.20057 0.20554 0.21233 0.21702 0.22170 0.22380 0.23108 0.23138 0.23476 0.24506 0.24822 0.25622 0.25877 0.25979 0.26886 0.27156 0.27776 0.28007 0.28971 0.29172 0.29703 0.30208 0.30506 0.31083 0.31643 0.32160 0.32645 0.33386 0.33715 0.34085 0.34392 0.35480 0.35769 0.36560 0.36788 0.37315 0.37666 0.38253 0.38308 0.38867 0.39607 0.40066 0.40375 0.40684 0.40885 0.41312 0.41983 0.42384 0.42493 0.42754 0.43182 0.43856 0.44403 0.44532 0.45062 0.45384 0.47287 0.47658 0.48066 0.48949 0.49412 0.50219 0.51022 0.52232 0.52995 0.54060 0.54671 0.56910 0.58682 0.60743 0.61539 0.62030 0.62911 0.63469 0.63864 0.64206 0.65466 0.65623 0.66362 0.67473 0.69965 0.71518 0.72888 0.73822 0.78882 0.79605 0.80260 0.80356 0.81721 0.82930 0.83509 0.83951 0.86179 0.87789 0.88546 0.89284 0.90546 0.91344 0.91706 0.93128 0.93877 0.94637 0.95808 0.97024 0.97907 0.98258 1.00281 1.00382 1.00964 1.03291 1.04081 1.04697 1.04951 1.05641 1.06223 1.07789 1.09095 1.10551 1.10739 1.11946 1.12225 1.14502 1.15310 1.16803 1.18404 1.18570 1.19109 1.21086 1.22733 1.28371 1.29495 1.29772 1.31827 1.33072 1.33931 1.35685 1.43098 1.48571 1.49749 1.56074 1.63465 1.67665 1.79364 1.81275 22.28472 22.29136 22.42170 22.48768 22.51652 22.53294 22.54403 22.55424 22.55757 22.56040 22.58200 22.60024 22.63466 22.63857 22.65194 22.66361 22.67965 22.72634 22.77474 22.78776 31.51373 31.56313 41.55179 41.56470 41.57426</array>
                        <matrix cols="298"
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                        z3="0.42612671"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.7045597"
                        y3="0.2954863"
                        z3="-2.0294834"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.97634852"
                        y3="0.46909652"
                        z3="0.48557487"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.08986306"
                        y3="0.53930587"
                        z3="-1.95199317"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.73616867"
                        y3="0.62789386"
                        z3="-0.69384495"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33180735"
                        y3="-1.14696589"
                        z3="-1.92431605"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.95624309"
                        y3="-2.39170472"
                        z3="-0.70060478"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.96585472"
                        y3="-0.28122963"
                        z3="2.13854659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.98826027"
                        y3="0.95483179"
                        z3="1.29618139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.10526231"
                        y3="-1.34941645"
                        z3="-1.52598217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51651396"
                        y3="0.29645202"
                        z3="-1.20065198"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.49335839"
                        y3="-0.58125047"
                        z3="2.55803081"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.24423098"
                        y3="-2.00811758"
                        z3="1.79684032"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.32198788"
                        y3="-1.40602594"
                        z3="-0.96812553"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.01642967"
                        y3="0.34043697"
                        z3="-0.95929111"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50889313"
                        y3="1.1204489"
                        z3="1.37650274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.33707188"
                        y3="-1.78993724"
                        z3="-1.90191996"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.79776689"
                        y3="0.64408968"
                        z3="0.81437567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.10649512"
                        y3="-1.12289007"
                        z3="0.78851541"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.72420278"
                        y3="-1.36137999"
                        z3="-2.35254018"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.05432009"
                        y3="0.23065135"
                        z3="-0.96160324"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.99216314"
                        y3="1.04511275"
                        z3="1.06733414"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.54341424"
                        y3="2.38501195"
                        z3="-0.06155062"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.64412753"
                        y3="2.69342303"
                        z3="1.71397077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0169979"
                        y3="0.10430505"
                        z3="1.35369157"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.18827095"
                        y3="0.22405177"
                        z3="-2.99196756"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.46419072"
                        y3="0.53549721"
                        z3="1.46476771"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.667162"
                        y3="0.66074609"
                        z3="-2.8755126"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.81310708"
                        y3="0.81767047"
                        z3="-0.6370203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278306</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24N2O3)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.77096"
                        y3="-0.70559"
                        z3="2.06221"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.57788"
                        y3="-0.10255"
                        z3="-1.02222"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.95509"
                        y3="1.6707"
                        z3="1.1710"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.83914"
                        y3="-0.5742"
                        z3="0.04319"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0156"
                        y3="-0.82854"
                        z3="0.54061"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.96349"
                        y3="-1.29573"
                        z3="-0.89362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.23841"
                        y3="-0.12843"
                        z3="1.31776"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.52136"
                        y3="-0.75266"
                        z3="-0.8381"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97563"
                        y3="-0.94518"
                        z3="1.63552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2020"
                        y3="-0.36603"
                        z3="-0.22492"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36079"
                        y3="-0.68753"
                        z3="0.85543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.32744"
                        y3="-0.50782"
                        z3="-0.31966"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.96103"
                        y3="0.53908"
                        z3="0.56916"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86725"
                        y3="-1.05301"
                        z3="-1.29214"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.75029"
                        y3="-0.26601"
                        z3="0.18649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.33363"
                        y3="0.74807"
                        z3="0.30861"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.23213"
                        y3="-0.81952"
                        z3="-1.53636"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.99327"
                        y3="0.0765"
                        z3="-0.75013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.95102"
                        y3="0.13744"
                        z3="-0.83925"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-8.37263"
                        y3="1.95507"
                        z3="0.94486"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.58424"
                        y3="0.22385"
                        z3="0.42613"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.70456"
                        y3="0.29549"
                        z3="-2.02948"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.97635"
                        y3="0.4691"
                        z3="0.48558"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.08986"
                        y3="0.53931"
                        z3="-1.95199"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.73617"
                        y3="0.62789"
                        z3="-0.69385"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.33181"
                        y3="-1.14697"
                        z3="-1.92432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.95624"
                        y3="-2.3917"
                        z3="-0.70061"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.96586"
                        y3="-0.28123"
                        z3="2.13855"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.98826"
                        y3="0.95483"
                        z3="1.29618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.10526"
                        y3="-1.34942"
                        z3="-1.52598"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.51651"
                        y3="0.29645"
                        z3="-1.20065"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.49336"
                        y3="-0.58125"
                        z3="2.55803"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.24423"
                        y3="-2.00812"
                        z3="1.79684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.32199"
                        y3="-1.40603"
                        z3="-0.96813"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.01643"
                        y3="0.34044"
                        z3="-0.95929"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.50889"
                        y3="1.12045"
                        z3="1.3765"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.33707"
                        y3="-1.78994"
                        z3="-1.90192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.79777"
                        y3="0.64409"
                        z3="0.81438"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.10649"
                        y3="-1.12289"
                        z3="0.78852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.7242"
                        y3="-1.36138"
                        z3="-2.35254"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.05432"
                        y3="0.23065"
                        z3="-0.9616"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.99216"
                        y3="1.04511"
                        z3="1.06733"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.54341"
                        y3="2.38501"
                        z3="-0.06155"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.64413"
                        y3="2.69342"
                        z3="1.71397"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.0170"
                        y3="0.10431"
                        z3="1.35369"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.18827"
                        y3="0.22405"
                        z3="-2.99197"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.46419"
                        y3="0.5355"
                        z3="1.46477"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.66716"
                        y3="0.66075"
                        z3="-2.87551"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.81311"
                        y3="0.81767"
                        z3="-0.63702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <formula concise="C20H24N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</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/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/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-24122.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=000278306-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278306</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000296 0.000059 0.065162 0.024716</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">-1.595970e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1960.0793942814</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="1.770963"
                                 y3="-0.705591"
                                 z3="2.062205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.577879"
                                 y3="-0.102549"
                                 z3="-1.022217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.955092"
                                 y3="1.670695"
                                 z3="1.170997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.839138"
                                 y3="-0.574196"
                                 z3="0.043194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.015598"
                                 y3="-0.82854"
                                 z3="0.540614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.963487"
                                 y3="-1.295733"
                                 z3="-0.893619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.238413"
                                 y3="-0.12843"
                                 z3="1.317758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.521362"
                                 y3="-0.752656"
                                 z3="-0.838095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.975627"
                                 y3="-0.945179"
                                 z3="1.635524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.202004"
                                 y3="-0.366028"
                                 z3="-0.22492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.360786"
                                 y3="-0.687528"
                                 z3="0.855433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.327436"
                                 y3="-0.50782"
                                 z3="-0.319664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.961034"
                                 y3="0.539076"
                                 z3="0.569157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.867245"
                                 y3="-1.053014"
                                 z3="-1.292135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.750291"
                                 y3="-0.266014"
                                 z3="0.186491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.333629"
                                 y3="0.748072"
                                 z3="0.308606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.232127"
                                 y3="-0.819523"
                                 z3="-1.536355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.993272"
                                 y3="0.076503"
                                 z3="-0.750133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.951017"
                                 y3="0.137435"
                                 z3="-0.839249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.372627"
                                 y3="1.955071"
                                 z3="0.944856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.584237"
                                 y3="0.223852"
                                 z3="0.426127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.70456"
                                 y3="0.295486"
                                 z3="-2.029483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.976349"
                                 y3="0.469097"
                                 z3="0.485575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.089863"
                                 y3="0.539306"
                                 z3="-1.951993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.736169"
                                 y3="0.627894"
                                 z3="-0.693845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.331807"
                                 y3="-1.146966"
                                 z3="-1.924316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.956243"
                                 y3="-2.391705"
                                 z3="-0.700605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.965855"
                                 y3="-0.28123"
                                 z3="2.138547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.98826"
                                 y3="0.954832"
                                 z3="1.296181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.105262"
                                 y3="-1.349416"
                                 z3="-1.525982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.516514"
                                 y3="0.296452"
                                 z3="-1.200652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.493358"
                                 y3="-0.58125"
                                 z3="2.558031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.244231"
                                 y3="-2.008118"
                                 z3="1.79684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.321988"
                                 y3="-1.406026"
                                 z3="-0.968126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.01643"
                                 y3="0.340437"
                                 z3="-0.959291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.508893"
                                 y3="1.120449"
                                 z3="1.376503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.337072"
                                 y3="-1.789937"
                                 z3="-1.90192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.797767"
                                 y3="0.64409"
                                 z3="0.814376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.106495"
                                 y3="-1.12289"
                                 z3="0.788515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.724203"
                                 y3="-1.36138"
                                 z3="-2.35254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.05432"
                                 y3="0.230651"
                                 z3="-0.961603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.992163"
                                 y3="1.045113"
                                 z3="1.067334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.543414"
                                 y3="2.385012"
                                 z3="-0.061551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.644128"
                                 y3="2.693423"
                                 z3="1.713971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.016998"
                                 y3="0.104305"
                                 z3="1.353692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.188271"
                                 y3="0.224052"
                                 z3="-2.991968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.464191"
                                 y3="0.535497"
                                 z3="1.464768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.667162"
                                 y3="0.660746"
                                 z3="-2.875513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.813107"
                                 y3="0.81767"
                                 z3="-0.63702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 4.213798 0.000000 9.087630 11.872826 0.000000 5.034551 7.507975 4.822090 0.000000 2.326298 4.876875 7.431963 2.908889 0.000000 4.799092 6.650541 6.162666 1.471394 2.488387 0.000000 4.118545 7.206802 5.050292 1.477867 2.484889 2.515625 0.000000 3.697122 5.143812 7.162539 2.486082 1.481527 1.541992 2.825885 0.000000 2.789842 6.214100 6.543133 2.479076 1.481540 2.737758 1.537102 2.522343 0.000000 6.404887 8.819946 3.698151 1.404501 4.311395 2.514452 2.508386 3.751345 3.769108 0.000000 1.274704 3.770604 8.649545 4.279245 1.388714 3.805245 3.671589 2.532738 2.476641 5.675840 0.000000 2.453992 2.392137 9.650561 5.179726 2.487476 4.400256 4.865395 2.905919 3.863194 6.531667 1.532175 0.000000 7.007009 9.692008 2.370451 2.453254 5.161207 3.806774 2.901488 4.833179 4.384475 1.423340 6.446078 7.416724 0.000000 7.445677 9.496663 4.224301 2.474993 5.220298 2.941010 3.818004 4.379848 4.871089 1.432984 6.598030 7.280547 2.451113 0.000000 2.762113 1.473973 10.923613 6.598188 3.793385 5.905440 6.096168 4.419685 4.989515 7.963558 2.516921 1.529438 8.756814 8.778817 0.000000 8.418590 11.025228 1.407540 3.745705 6.546160 4.971984 4.307834 6.111428 5.773733 2.463675 7.846272 8.774169 1.412651 2.820738 10.135518 0.000000 8.775652 10.845949 3.748816 3.750671 6.583916 4.342945 4.957149 5.753684 6.140635 2.459048 7.961809 8.651220 2.809742 1.406081 10.145109 2.423126 0.000000 9.237572 11.575734 2.496727 4.278973 7.183968 5.215588 5.189109 6.525401 6.553415 2.874519 8.541187 9.348922 2.466676 2.467705 10.789751 1.416708 1.414337 0.000000 5.157711 1.405908 13.151412 8.862954 6.169792 8.043401 8.472905 6.533296 7.434713 10.184042 4.962130 3.717077 11.009895 10.892982 2.461323 12.353258 12.240536 12.944739 0.000000 10.546090 13.259667 1.463357 6.150584 8.847272 7.417870 6.489115 8.494296 7.975217 4.914262 10.086162 11.052429 3.712837 5.132291 12.348015 2.453400 4.293777 2.881775 14.548320 0.000000 5.168000 2.495939 13.636774 9.464857 6.653394 8.781484 8.874585 7.282950 7.744728 10.821960 5.319714 4.383138 11.550459 11.649861 2.885939 12.929032 13.007657 13.629162 1.417608 15.065656 0.000000 6.487253 2.386585 14.096821 9.804821 7.253347 8.885787 9.558268 7.398105 8.599814 11.074619 6.151827 4.767389 11.954010 11.673423 3.735442 13.253900 12.994010 13.759189 1.417556 15.457118 2.459599 0.000000 6.509414 3.761624 14.995385 10.874692 8.066006 10.189070 10.266008 8.686534 9.135668 12.227613 6.726087 5.789041 12.937842 13.055075 4.299931 14.313791 14.409356 15.025667 2.442771 16.422791 1.414799 2.823669 0.000000 7.588943 3.689240 15.407264 11.165291 8.560248 10.274112 10.854051 8.778561 9.861901 12.445578 7.393730 6.080011 13.292182 13.071249 4.904441 14.601062 14.392309 15.138019 2.444251 16.775271 2.832292 1.408729 2.441219 0.000000 7.608422 4.234708 15.836058 11.660874 8.927119 10.873035 11.183024 9.361015 10.110366 12.984764 7.650286 6.519334 13.755596 13.719923 5.141307 15.103581 15.061697 15.739203 2.831742 17.238261 2.459349 2.453948 1.411940 1.417214 0.000000 5.737585 7.046159 6.236581 2.111053 3.418711 1.104594 3.399586 2.147805 3.814761 2.644891 4.644710 4.969101 3.996621 2.614752 6.497961 4.959001 3.933221 4.960326 8.451759 7.371993 9.321994 9.151375 10.708749 10.557248 11.276714 0.000000 4.936412 6.930975 6.707792 2.153156 2.805756 1.112862 3.045624 2.182720 2.917455 3.061550 4.040811 4.695109 4.385264 3.258210 6.153863 5.480713 4.631783 5.609471 8.303044 7.922877 9.002803 9.164956 10.404210 10.539499 11.110612 1.785467 0.000000 4.756401 8.181093 4.545347 2.119526 3.426660 3.350819 1.107346 3.880488 2.157514 2.668564 4.531146 5.840640 2.667701 3.997563 6.994095 3.968633 4.946028 4.969158 9.410269 5.971526 9.715542 10.546184 11.091760 11.816713 12.074200 4.202187 3.678886 0.000000 4.180377 7.043238 5.019716 2.152184 2.786888 3.140204 1.111980 3.102006 2.179592 2.993173 3.756024 4.834826 3.088495 4.361121 5.971000 4.460974 5.402037 5.478048 8.261980 6.471789 8.647487 9.330589 10.009318 10.596785 10.912400 3.860982 3.897113 1.786931 0.000000 4.008012 4.670413 8.139003 3.425313 2.133113 2.163906 3.882071 1.105427 3.365538 4.605687 2.772287 2.664872 5.798566 4.986819 4.170439 7.016016 6.359512 7.281784 6.070847 9.428641 6.947159 6.819820 8.325104 8.215997 8.893524 2.477693 2.453042 4.899138 4.202023 0.000000 4.108878 5.113109 6.997753 2.774845 2.140270 2.173259 3.080235 1.109999 3.129908 3.869595 2.952957 3.083998 4.790078 4.556126 4.521743 6.026661 5.833209 6.496133 6.479572 8.311001 7.285077 7.268485 8.660363 8.642524 9.272478 2.429492 3.090154 4.181296 2.972150 1.789225 0.000000 2.321304 6.226136 6.982057 3.439061 2.095271 3.819117 2.188273 3.400564 1.102745 4.641680 2.519521 4.030310 5.017059 5.846129 4.871564 6.398107 7.053669 7.322941 7.320382 8.433157 7.435426 8.580441 8.782610 9.760515 9.860066 4.877639 4.004558 2.525712 2.487277 4.198522 3.859870 0.000000 3.295207 6.743533 6.821970 2.770403 2.134637 2.874611 2.179712 3.006926 1.108156 3.941116 3.068602 4.414441 4.670121 4.855947 5.529322 5.976069 6.115722 6.624514 7.957635 8.200413 8.255026 9.117599 9.637173 10.376340 10.618873 3.971323 2.625135 2.462295 3.095692 3.646391 3.850399 1.783024 0.000000 3.158662 2.605959 10.005312 5.324653 2.815887 4.287541 5.258781 2.920349 4.226776 6.648039 2.183006 1.107839 7.693443 7.205184 2.161670 9.010543 8.593006 9.435014 3.945723 11.372390 4.771500 4.819602 6.131976 6.166092 6.734521 4.758069 4.398453 6.235212 5.411005 2.286544 3.318071 4.586961 4.552523 0.000000 3.206847 2.600234 9.316433 5.041634 2.760353 4.303615 4.848554 2.765851 4.163926 6.301374 2.186276 1.106972 7.145671 7.031179 2.164919 8.455603 8.349683 9.015993 3.941649 10.684817 4.774708 4.808939 6.133908 6.157239 6.731121 4.695829 4.828421 5.899681 4.637044 2.613294 2.544798 4.418155 4.872769 1.773013 0.000000 6.575804 9.477289 2.515729 2.727199 4.996828 4.179770 2.591955 4.930859 4.100961 2.206434 6.163881 7.229359 1.092810 3.460345 8.458873 2.146795 3.900996 3.432862 10.737113 3.976349 11.169809 11.748312 12.533925 13.043974 13.414940 4.558101 4.813068 2.219545 2.527345 5.984570 4.822840 4.518441 4.541215 7.651228 6.974539 0.000000 7.361942 9.115783 5.317219 2.739580 5.082912 2.625798 4.187040 4.094792 4.952417 2.204107 6.425254 6.968718 3.452514 1.093607 8.490538 3.913330 2.160226 3.444649 10.520875 6.197977 11.346812 11.237566 12.744556 12.643441 13.349718 2.105944 2.733794 4.525683 4.824782 4.479924 4.409247 6.010510 4.826396 6.735164 6.767129 4.387246 0.000000 2.736174 2.130521 10.807640 6.791719 4.067971 6.314444 6.106198 4.830780 5.097583 8.129995 2.777367 2.185135 8.762862 9.077444 1.106699 10.144545 10.405137 10.918625 2.761822 12.241494 2.844601 4.081483 4.195150 5.107432 5.163604 6.948381 6.679809 6.953864 5.814362 4.804783 4.774328 4.791194 5.781106 3.091636 2.532047 8.339275 8.915063 0.000000 2.692793 2.131208 11.415302 7.007024 4.108958 6.301121 6.444137 4.919349 5.155286 8.404228 2.780816 2.184359 9.221189 9.212057 1.106142 10.617297 10.601139 11.269907 2.764109 12.854057 2.843281 4.086911 4.195470 5.112778 5.166867 6.986542 6.370570 7.249077 6.459156 4.627967 5.229104 4.958146 5.516395 2.520004 3.092656 8.922063 8.886913 1.793934 0.000000 9.596243 11.449518 4.654256 4.631731 7.353855 4.979676 5.925670 6.413994 7.008852 3.446590 8.724231 9.316293 3.905997 2.160519 10.833353 3.418192 1.096315 2.169704 12.852926 4.958727 13.687532 13.534447 15.083493 14.940870 15.675828 4.418426 5.150136 5.954978 6.411486 6.879312 6.527684 7.971558 6.904036 9.151621 9.013101 4.997283 2.466802 11.169741 11.279500 0.000000 10.322604 12.636738 2.798216 5.371733 8.276601 6.279547 6.256932 7.597868 7.631221 3.967249 9.632699 10.427765 3.465079 3.451738 11.870705 2.200439 2.180274 1.092842 14.006182 2.590276 14.704190 14.797605 16.097625 16.177478 16.797322 5.964210 6.643148 5.980420 6.512996 8.330301 7.541883 8.379448 7.681042 10.504595 10.071349 4.339186 4.334156 11.991539 12.360437 2.497695 0.000000 10.949868 13.777859 2.133485 6.444435 9.215626 7.663366 6.859523 8.866629 8.279429 5.158184 10.499071 11.509504 4.093196 5.194630 12.839979 2.780594 4.227749 2.870010 15.091639 1.107632 15.611209 16.016845 16.988250 17.354186 17.820482 7.623354 8.027546 6.262833 7.008222 9.758186 8.805730 8.780485 8.359716 11.754199 11.215743 4.494549 6.206758 12.798715 13.279790 4.757141 2.378967 0.000000 10.974905 13.389517 2.133586 6.427025 9.162216 7.585226 6.926249 8.648774 8.440476 5.142252 10.410309 11.252132 4.079059 5.181561 12.578738 2.774840 4.217362 2.864664 14.688259 1.107643 15.289024 15.515785 16.639491 16.841802 17.380197 7.384363 8.161877 6.561893 6.845356 9.533630 8.372022 8.970191 8.719592 11.543431 10.793356 4.465924 6.205680 12.494111 13.154778 4.753274 2.385493 1.808614 0.000000 10.961235 13.788606 2.047837 6.867804 9.421881 8.206330 7.010922 9.185196 8.488315 5.731667 10.595576 11.608568 4.417804 6.110426 12.834060 3.331343 5.359399 3.955427 15.035633 1.100188 15.480970 15.979542 16.813591 17.265745 17.667448 8.235965 8.741654 6.424298 6.891867 10.168268 8.960949 8.824453 8.767544 12.010613 11.239678 4.437150 7.192073 12.641590 13.341630 6.055085 3.683995 1.804493 1.804921 0.000000 4.380267 2.785461 13.067596 8.978247 6.127650 8.408249 8.258769 6.948990 7.076556 10.350905 4.749271 4.097278 11.014613 11.260841 2.576326 12.411472 12.619306 13.179301 2.194184 14.513917 1.093814 3.457624 2.173881 3.926009 3.443900 9.056134 8.603649 9.025313 8.050519 6.734571 7.017718 6.656212 7.575233 4.617904 4.627115 10.574850 11.017891 2.346746 2.339969 13.350003 14.261085 15.041344 14.805747 14.892345 0.000000 6.776541 2.565141 13.862577 9.557380 7.189505 8.553594 9.471377 7.114232 8.608265 10.768592 6.240039 4.752146 11.708452 11.258098 4.035655 12.960184 12.548870 13.371637 2.167485 15.182713 3.440954 1.094548 3.917981 2.190202 3.454887 8.695476 8.855825 10.505975 9.261637 6.451970 6.940331 8.723254 9.119065 4.658458 4.642152 11.589495 10.771592 4.514332 4.521072 13.025147 14.386585 15.735236 15.174967 15.755752 4.350682 0.000000 6.833486 4.657856 15.463805 11.446289 8.607751 10.846744 10.724185 9.364971 9.556763 12.810163 7.233633 6.475529 13.455066 13.705877 4.949471 14.844439 15.060697 15.622088 3.432636 16.904554 2.170282 3.919655 1.096001 3.437207 2.177641 11.439849 11.038242 11.478980 10.462218 9.075747 9.370948 9.092856 10.041599 6.885865 6.891134 12.986565 13.439292 4.712782 4.711378 15.775211 16.698545 17.468313 17.175826 17.245676 2.487372 5.013911 0.000000 8.591013 4.554071 16.169387 11.934776 9.420056 10.989377 11.710589 9.517234 10.766236 13.179353 8.313900 6.934698 14.057321 13.734054 5.866036 15.335253 15.032410 15.814796 3.434774 17.510708 3.928139 2.168176 3.436694 1.095861 2.183006 11.187042 11.265186 12.702567 11.446726 8.897647 9.342257 10.722923 11.277829 6.940526 6.928690 13.852776 13.268905 6.109547 6.116056 15.532437 16.836151 18.098219 17.524138 18.024314 5.021869 2.519755 4.346829 0.000000 8.618713 5.329427 16.886950 12.746736 10.004400 11.967476 12.245628 10.455028 11.165522 14.071045 8.714056 7.608739 14.825914 14.813554 6.213717 16.174552 16.153598 16.823094 3.926749 18.289804 3.450870 3.445968 2.180689 2.185454 1.095007 12.369958 12.199251 13.123004 11.959446 9.986429 10.358109 10.880650 11.669339 7.821210 7.817914 14.466017 14.443931 6.190395 6.193815 16.768241 17.880014 18.883716 18.432297 18.700672 4.345373 4.363210 2.513306 2.519656 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24N2O3</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="1.729447"
                                 y3="-1.987362"
                                 z3="-1.135413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.686224"
                                 y3="0.6962"
                                 z3="0.210714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.973087"
                                 y3="-1.223442"
                                 z3="1.368057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.76859"
                                 y3="0.18975"
                                 z3="-0.523411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.059372"
                                 y3="-0.387311"
                                 z3="-0.885714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.833341"
                                 y3="1.224671"
                                 z3="-0.99165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.243328"
                                 y3="-1.186285"
                                 z3="-0.4021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.40484"
                                 y3="0.958517"
                                 z3="-0.475621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.986579"
                                 y3="-1.364024"
                                 z3="-1.26909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.118403"
                                 y3="0.473705"
                                 z3="-0.25884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.383609"
                                 y3="-0.800854"
                                 z3="-0.823218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.40829"
                                 y3="0.239429"
                                 z3="-0.359107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.932505"
                                 y3="-0.474345"
                                 z3="0.422584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.715314"
                                 y3="1.711533"
                                 z3="-0.664946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.798356"
                                 y3="-0.388273"
                                 z3="-0.245582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.292446"
                                 y3="-0.197377"
                                 z3="0.686084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.068802"
                                 y3="1.966278"
                                 z3="-0.38168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.884457"
                                 y3="1.028168"
                                 z3="0.292862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.043816"
                                 y3="0.384565"
                                 z3="0.40152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-8.3809"
                                 y3="-0.995728"
                                 z3="1.696118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.607618"
                                 y3="-0.896535"
                                 z3="0.176748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.856857"
                                 y3="1.456566"
                                 z3="0.847884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.990622"
                                 y3="-1.090925"
                                 z3="0.402948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.232128"
                                 y3="1.245434"
                                 z3="1.068269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="8.809346"
                                 y3="-0.029922"
                                 z3="0.8474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.148763"
                                 y3="2.206462"
                                 z3="-0.595767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.819242"
                                 y3="1.305305"
                                 z3="-2.101497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.010799"
                                 y3="-1.903355"
                                 z3="-0.752832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.009317"
                                 y3="-1.443997"
                                 z3="0.653989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.266616"
                                 y3="1.73571"
                                 z3="-0.884384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.397143"
                                 y3="1.052804"
                                 z3="0.63034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.559646"
                                 y3="-2.37269"
                                 z3="-1.141152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.246741"
                                 y3="-1.245541"
                                 z3="-2.339739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.451254"
                                 y3="1.08705"
                                 z3="-1.071146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.118442"
                                 y3="0.668485"
                                 z3="0.619303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.53294"
                                 y3="-1.42301"
                                 z3="0.789484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.142117"
                                 y3="2.452704"
                                 z3="-1.228939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.798262"
                                 y3="-1.221203"
                                 z3="0.483122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.135462"
                                 y3="-0.781316"
                                 z3="-1.223042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.508389"
                                 y3="2.916047"
                                 z3="-0.708188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.935074"
                                 y3="1.253819"
                                 z3="0.491832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.991784"
                                 y3="-0.857656"
                                 z3="0.78255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.504766"
                                 y3="-0.117091"
                                 z3="2.359085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.704292"
                                 y3="-1.905782"
                                 z3="2.223027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.993924"
                                 y3="-1.733951"
                                 z3="-0.167552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.393511"
                                 y3="2.434319"
                                 z3="1.01325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.424756"
                                 y3="-2.082051"
                                 z3="0.228549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.855623"
                                 y3="2.077916"
                                 z3="1.413436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="9.878662"
                                 y3="-0.190806"
                                 z3="1.019788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                        </bondArray>
                        <formula concise="C20H24N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2255999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7660935 0.0516058 0.0506144</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= 19701 NPrTT= 100278 LenC2= 14035 LenP2D= 43119.</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= 298 RedAO= T EigKep= 5.72D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 264 264 265 266 267 MxSgAt= 49 MxSgA2= 49.</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">-1109.83252968870</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.79369927733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038830411370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.07907472676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285375449424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1109.94602013679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133054589968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.19834770332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252327566533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23002006995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031672366621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23138227456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001362204614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23182047556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000438201000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23184746921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026993647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23185293992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005470710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23187987360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026933685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188451230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004638696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188202850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002483798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188482994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002801440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188495349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188495503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188495504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1110.23188495504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1110.23188496</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104718449412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.506706890443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.331677161794e+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">IVT=      289132 IEndB=      289132 NGot=   402653184 MDV=   402469795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402469795 LenY=   402380550</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">Fock matrices will be formed incrementally for  20 cycles.</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652392 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 590000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.74D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.83D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.82D-01 6.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.29D-04 1.48D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.43D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.28D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 1.74D-15 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 692 with 150 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 248.41 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">377.337 -8.864 221.265 -10.820 -3.229 146.619</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">557.087 -33.933 454.758 -21.712 -9.490 248.869</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">PT6366.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T15:52:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.78706 -18.78605 -18.73416 -14.04054 -14.02274 -10.00362 -9.95972 -9.95848 -9.95743 -9.95266 -9.95256 -9.94714 -9.94690 -9.94426 -9.94285 -9.91803 -9.90415 -9.90378 -9.90358 -9.90129 -9.89866 -9.89677 -9.89339 -9.89281 -9.89098 -0.96301 -0.96102 -0.94900 -0.88722 -0.85142 -0.76925 -0.76414 -0.72812 -0.71876 -0.69550 -0.68148 -0.67310 -0.66230 -0.64241 -0.63209 -0.61669 -0.59412 -0.56256 -0.54505 -0.53668 -0.53204 -0.52366 -0.49844 -0.48599 -0.47874 -0.47243 -0.45535 -0.44414 -0.44055 -0.43374 -0.43123 -0.41580 -0.41194 -0.41094 -0.40771 -0.39753 -0.39303 -0.39038 -0.37981 -0.37574 -0.37172 -0.37072 -0.36224 -0.35572 -0.35119 -0.35062 -0.34131 -0.33367 -0.33033 -0.32584 -0.32292 -0.31728 -0.31438 -0.30788 -0.30680 -0.27976 -0.27720 -0.27467 -0.27077 -0.24386 -0.22254 -0.21147 -0.20588 -0.18929 -0.18920 -0.16590</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="207">-0.03387 -0.02828 -0.02757 -0.02082 -0.01100 0.04769 0.04909 0.05798 0.06567 0.08242 0.08591 0.08986 0.09453 0.09886 0.10206 0.10452 0.10778 0.10918 0.11347 0.12126 0.12713 0.13199 0.13439 0.13781 0.14117 0.14597 0.15013 0.15491 0.16078 0.16208 0.16417 0.16927 0.17160 0.17230 0.17531 0.18077 0.18516 0.19314 0.20056 0.20554 0.21235 0.21704 0.22171 0.22381 0.23110 0.23140 0.23478 0.24509 0.24824 0.25622 0.25878 0.25978 0.26889 0.27156 0.27777 0.28007 0.28972 0.29176 0.29705 0.30209 0.30504 0.31085 0.31642 0.32161 0.32645 0.33388 0.33716 0.34084 0.34394 0.35480 0.35769 0.36562 0.36789 0.37314 0.37667 0.38254 0.38306 0.38869 0.39610 0.40073 0.40375 0.40684 0.40887 0.41312 0.41983 0.42386 0.42492 0.42754 0.43185 0.43856 0.44403 0.44531 0.45063 0.45386 0.47288 0.47659 0.48067 0.48950 0.49413 0.50222 0.51024 0.52233 0.52996 0.54059 0.54669 0.56910 0.58684 0.60744 0.61538 0.62030 0.62911 0.63468 0.63865 0.64210 0.65460 0.65625 0.66361 0.67472 0.69965 0.71519 0.72889 0.73824 0.78882 0.79601 0.80256 0.80355 0.81722 0.82929 0.83510 0.83953 0.86179 0.87789 0.88546 0.89283 0.90545 0.91344 0.91706 0.93129 0.93877 0.94637 0.95808 0.97022 0.97907 0.98257 1.00281 1.00384 1.00963 1.03292 1.04083 1.04698 1.04950 1.05639 1.06223 1.07789 1.09094 1.10550 1.10739 1.11947 1.12225 1.14501 1.15311 1.16804 1.18404 1.18570 1.19109 1.21090 1.22734 1.28373 1.29496 1.29773 1.31827 1.33075 1.33930 1.35684 1.43098 1.48570 1.49749 1.56075 1.63464 1.67666 1.79365 1.81274 22.28473 22.29136 22.42171 22.48767 22.51653 22.53295 22.54403 22.55424 22.55757 22.56040 22.58200 22.60024 22.63467 22.63857 22.65194 22.66362 22.67966 22.72633 22.77475 22.78776 31.51372 31.56314 41.55179 41.56470 41.57426</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.299380 -0.281404 -0.277994 -0.184214 -0.138546 -0.415246 -0.382875 -0.363941 -0.412485 0.467979 0.243264 -0.514664 -0.508240 -0.401020 -0.311536 0.350835 -0.216540 -0.399702 0.378625 -0.535903 -0.351269 -0.386534 -0.225917 -0.198269 -0.257485 0.233444 0.217448 0.235743 0.221031 0.227898 0.232085 0.274943 0.228421 0.243518 0.243960 0.260826 0.226332 0.226665 0.232239 0.215840 0.240348 0.219554 0.219851 0.241741 0.258280 0.246661 0.223517 0.225435 0.226680</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N 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="25">-0.299380 -0.281404 -0.277994 -0.184214 -0.138546 0.035646 0.073899 0.096042 0.090879 0.467979 0.243264 -0.027187 -0.247414 -0.174688 0.147368 0.350835 -0.000700 -0.159353 0.378625 0.145244 -0.092990 -0.139873 -0.002400 0.027167 -0.030805</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.16820174e+00 9.11669195e-01 2.54106807e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77337181e+02 -8.86355899e+00 2.21265437e+02 -1.08200870e+01 -3.22859513e+00 1.46619267e+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">-8.8793 -4.5108 0.0005 0.0009 0.0011 2.8245 7.9575 19.5483 26.0170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <atom elementType="C"
                        id="a23"
                        x3="7.976349"
                        y3="0.469097"
                        z3="0.485575"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.089863"
                        y3="0.539306"
                        z3="-1.951993"/>
                  <atom elementType="C"
                        id="a25"
                        x3="8.736169"
                        y3="0.627894"
                        z3="-0.693845"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.331807"
                        y3="-1.146966"
                        z3="-1.924316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.956243"
                        y3="-2.391705"
                        z3="-0.700605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.965855"
                        y3="-0.28123"
                        z3="2.138547"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.98826"
                        y3="0.954832"
                        z3="1.296181"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.105262"
                        y3="-1.349416"
                        z3="-1.525982"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.516514"
                        y3="0.296452"
                        z3="-1.200652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.493358"
                        y3="-0.58125"
                        z3="2.558031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.244231"
                        y3="-2.008118"
                        z3="1.79684"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.321988"
                        y3="-1.406026"
                        z3="-0.968126"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.01643"
                        y3="0.340437"
                        z3="-0.959291"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.508893"
                        y3="1.120449"
                        z3="1.376503"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.337072"
                        y3="-1.789937"
                        z3="-1.90192"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.797767"
                        y3="0.64409"
                        z3="0.814376"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.106495"
                        y3="-1.12289"
                        z3="0.788515"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.724203"
                        y3="-1.36138"
                        z3="-2.35254"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.05432"
                        y3="0.230651"
                        z3="-0.961603"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-8.992163"
                        y3="1.045113"
                        z3="1.067334"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.543414"
                        y3="2.385012"
                        z3="-0.061551"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.644128"
                        y3="2.693423"
                        z3="1.713971"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.016998"
                        y3="0.104305"
                        z3="1.353692"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.188271"
                        y3="0.224052"
                        z3="-2.991968"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.464191"
                        y3="0.535497"
                        z3="1.464768"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.667162"
                        y3="0.660746"
                        z3="-2.875513"/>
                  <atom elementType="H"
                        id="a49"
                        x3="9.813107"
                        y3="0.81767"
                        z3="-0.63702"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2255999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24N2O3/c1-24-19-9-5-6-17(16-19)21-11-13-22(14-12-21)20(23)10-15-25-18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,17,14,21,22,18,12,6,7,8,9,15,13,10,19,16,11,4,5,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:49O1OONNCCCCC3C3CC3C3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s11;s10;s10;s2s12;s3s13;s14;s16s17;s2;s3;s19;s19;s21;s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s14;s15;s15;s17;s18;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
