<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.35237"
                        y3="0.41291"
                        z3="-1.54356"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82497"
                        y3="-1.13417"
                        z3="-2.21394"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.40486"
                        y3="0.80145"
                        z3="1.21286"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.08298"
                        y3="0.05116"
                        z3="-0.39936"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.23907"
                        y3="1.06259"
                        z3="0.31145"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.4317"
                        y3="1.66319"
                        z3="-0.26696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3081"
                        y3="-0.16843"
                        z3="0.40263"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.94343"
                        y3="2.05632"
                        z3="1.81302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.45632"
                        y3="-0.0163"
                        z3="0.52133"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.19587"
                        y3="0.1751"
                        z3="-0.11801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12868"
                        y3="-0.46441"
                        z3="-0.79133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.81394"
                        y3="1.93312"
                        z3="-0.8758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.27058"
                        y3="2.37277"
                        z3="1.08419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.01396"
                        y3="-0.62773"
                        z3="0.68021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.49297"
                        y3="3.09648"
                        z3="0.83282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.37286"
                        y3="-0.67274"
                        z3="1.55452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.87937"
                        y3="-1.83169"
                        z3="-0.68057"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.72393"
                        y3="-2.61116"
                        z3="0.12996"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.34364"
                        y3="-0.13345"
                        z3="-2.41389"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.78859"
                        y3="-2.00345"
                        z3="0.80707"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.95725"
                        y3="-0.46254"
                        z3="-1.67636"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.47088"
                        y3="-4.07761"
                        z3="0.25612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69511"
                        y3="1.96998"
                        z3="0.6487"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.52694"
                        y3="1.24658"
                        z3="-0.7456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.6601"
                        y3="2.07906"
                        z3="-0.97031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.83779"
                        y3="-1.08012"
                        z3="0.03375"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.02629"
                        y3="-0.36446"
                        z3="1.46071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.74065"
                        y3="1.76095"
                        z3="2.53254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.12938"
                        y3="2.50558"
                        z3="2.4249"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.05728"
                        y3="0.5790"
                        z3="-0.19995"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.94724"
                        y3="-0.81009"
                        z3="-0.07236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9333"
                        y3="1.4034"
                        z3="-1.82809"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.95854"
                        y3="3.00112"
                        z3="-1.06885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.62446"
                        y3="1.60593"
                        z3="-0.21657"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.35813"
                        y3="3.4585"
                        z3="0.97211"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.29204"
                        y3="2.16036"
                        z3="1.52798"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.03123"
                        y3="2.05598"
                        z3="1.80555"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.84843"
                        y3="-0.17242"
                        z3="1.21555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.34176"
                        y3="0.61591"
                        z3="0.01133"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.89151"
                        y3="3.96595"
                        z3="1.36674"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.30754"
                        y3="2.68731"
                        z3="0.2238"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.72282"
                        y3="3.4605"
                        z3="0.14511"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.01406"
                        y3="-1.4259"
                        z3="1.08486"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.02123"
                        y3="0.05711"
                        z3="2.05115"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.78741"
                        y3="-1.17192"
                        z3="2.33842"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.04738"
                        y3="-2.30167"
                        z3="-1.19698"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.1825"
                        y3="0.70112"
                        z3="-3.12799"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.71774"
                        y3="-1.01513"
                        z3="-2.96581"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.44637"
                        y3="-2.59781"
                        z3="1.43566"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.44779"
                        y3="-4.27879"
                        z3="0.6068"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.58382"
                        y3="-4.58445"
                        z3="-0.71368"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.15497"
                        y3="-4.56999"
                        z3="0.95911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/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-28421.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=000208475.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000208475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 19 21 5 8 9 7 21 39 7 23 24 10 12 13 25 26 27 15 28 29 16 30 31 11 14 17 32 33 34 35 36 37 20 38 40 41 42 43 44 45 18 46 20 22 21 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3922 1.44 1.2219 1.4966 1.4916 1.5008 1.4806 1.3822 1.0183 1.5461 1.1104 1.1109 1.514 1.5343 1.5346 1.1238 1.1171 1.1124 1.5312 1.1138 1.1131 1.5292 1.1117 1.1143 1.4146 1.3968 1.3942 1.0962 1.0949 1.0948 1.095 1.0953 1.0951 1.3998 1.091 1.0954 1.0963 1.0948 1.095 1.0953 1.0984 1.4063 1.0862 1.4005 1.4935 1.5312 1.1101 1.1054 1.0868 1.1001 1.1001 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">11 5 5 8 7 7 21 3 3 3 7 7 23 10 10 10 12 12 13 4 4 4 5 5 26 3 3 3 15 15 28 3 3 3 16 16 30 6 6 11 1 1 10 6 6 6 32 32 33 6 6 6 35 35 36 10 10 20 8 8 8 40 40 41 9 9 9 43 43 44 11 11 18 17 17 20 1 1 1 21 21 47 14 14 18 2 2 4 18 18 18 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">19 8 9 9 21 39 39 7 23 24 23 24 24 12 13 25 13 25 25 5 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 11 14 14 10 17 17 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 20 22 22 21 47 48 47 48 48 18 49 49 4 19 19 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">118.5613 112.1351 111.3021 113.0054 121.3709 117.7794 120.8304 107.1331 109.9537 113.588 109.7398 110.122 106.2962 110.6268 110.5784 108.5621 111.2608 107.7631 107.9291 110.3772 109.5435 109.3737 110.171 110.4235 106.8823 116.3268 107.1729 107.2581 109.682 109.8887 105.9861 110.0282 112.7003 108.2732 110.1359 109.1477 106.4249 120.9981 122.0007 117.001 113.1384 124.1391 122.7116 110.9647 111.134 112.0519 107.6858 107.3414 107.4518 111.0967 111.1541 111.9173 107.7704 107.3799 107.3114 121.4917 119.2444 119.2638 110.9622 111.6383 112.0553 107.2591 107.3493 107.3271 110.8819 112.0305 110.9668 107.8284 107.7968 107.1427 118.8125 121.5691 119.6163 119.6484 119.4171 120.9345 112.6794 101.8431 111.5506 110.3701 110.8915 109.1218 120.3345 119.5025 120.163 123.1048 120.6336 116.2586 111.3514 111.133 112.8924 106.9926 107.0646 107.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">19 19 11 11 11 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 21 21 21 39 39 39 7 7 39 39 3 3 3 23 23 23 24 24 24 12 12 13 13 25 25 10 10 10 13 13 13 25 25 25 10 10 10 12 12 12 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 14 14 6 6 11 11 1 1 10 10 10 10 38 38 11 11 46 46 17 17 22 22 17 17 17 20 20 20 1 1 47 47 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">11 11 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">10 17 21 47 48 7 23 24 7 23 24 15 28 29 15 28 29 16 30 31 16 30 31 5 26 27 5 26 27 2 19 2 19 4 26 27 4 26 27 4 26 27 11 14 11 14 11 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 1 17 1 17 20 38 20 38 18 46 18 46 18 49 18 49 20 22 20 22 14 49 14 49 50 51 52 50 51 52 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">171.9986 -9.1795 82.4635 -159.3016 -43.027 148.224 29.0197 -89.9446 -84.0805 156.7152 37.7509 61.854 -175.0377 -61.5938 -64.9291 58.1792 171.6231 160.3402 -76.316 41.1295 -72.4364 50.9073 168.3528 -98.2564 23.2224 140.0611 80.1575 -158.3637 -41.525 -0.9314 178.4368 -179.2972 0.071 -176.4139 62.4801 -55.3547 -57.0719 -178.1779 63.9873 59.6059 -61.5001 -179.3349 -118.9933 60.863 117.2836 -62.8601 -0.9417 178.9145 55.2162 175.0115 -64.7572 178.5457 -61.6591 58.5722 -63.3223 56.473 176.7043 -175.3474 -55.344 64.6304 61.2955 -178.701 -58.7267 -56.7364 63.2671 -176.7586 178.2942 58.7044 -61.7218 56.5008 -63.089 176.4848 -59.6319 -179.2217 60.3522 -168.6297 70.8478 -48.8599 66.54 -53.9825 -173.6902 -49.9545 -170.477 69.8153 -1.2042 179.9546 178.9326 0.0914 -179.8019 0.0951 0.0598 179.9568 -178.9052 0.5693 -0.1927 179.2818 -0.106 179.8996 179.997 0.0026 0.1422 -179.8792 -179.3428 0.6358 0.0021 179.9964 -179.9762 0.0181 -56.1203 63.0568 -176.5899 123.858 -116.9649 3.3884 -167.6273 12.9878 79.2669 -100.118 -41.7802 138.8349</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 18528 NPrTT= 92358 LenC2= 15354 LenP2D= 46354.</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= 280 RedAO= T EigKep= 4.62D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 15 out of a maximum of 276</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="150">0.00048 0.00133 0.00283 0.00310 0.00319 0.00321 0.00362 0.00389 0.00451 0.00572 0.00744 0.00853 0.01151 0.01275 0.01408 0.01568 0.01612 0.01989 0.01994 0.02043 0.02087 0.02091 0.02111 0.02122 0.02142 0.02767 0.03524 0.03706 0.03879 0.04072 0.04191 0.04830 0.04979 0.05269 0.05356 0.05377 0.05399 0.05430 0.05458 0.05470 0.05508 0.05525 0.05552 0.05598 0.05648 0.05674 0.05845 0.07199 0.07236 0.07431 0.08892 0.09365 0.09507 0.09880 0.11866 0.12502 0.12755 0.12989 0.13233 0.14662 0.15326 0.15558 0.15754 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16013 0.16016 0.16033 0.16051 0.16059 0.16071 0.16195 0.16365 0.18216 0.18969 0.19662 0.20907 0.22094 0.22310 0.22374 0.22455 0.23330 0.23650 0.24097 0.24674 0.24825 0.24950 0.25092 0.25851 0.26851 0.27484 0.28284 0.28877 0.28925 0.29183 0.29610 0.30128 0.30779 0.31111 0.31465 0.32044 0.32226 0.32260 0.32314 0.32362 0.32496 0.32554 0.32685 0.32799 0.33062 0.33338 0.33468 0.33674 0.33715 0.33839 0.33940 0.34003 0.34111 0.34142 0.34210 0.34221 0.34237 0.34247 0.34252 0.34273 0.34298 0.34455 0.34688 0.34948 0.35206 0.35388 0.37131 0.39793 0.41623 0.42354 0.44386 0.45118 0.45316 0.45878 0.46964 0.47237 0.48963 0.83808</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.81504265D-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">0.00131117 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000040 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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</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">0.000109 0.000009 0.005488 0.001311</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">-8.486314e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">11 19 21 5 8 9 7 21 39 7 23 24 10 12 13 25 26 27 15 28 29 16 30 31 11 14 17 32 33 34 35 36 37 20 38 40 41 42 43 44 45 18 46 20 22 21 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4246 1.4687 1.2706 1.4797 1.4831 1.4864 1.4715 1.3735 1.0236 1.5529 1.1069 1.115 1.5314 1.5506 1.5539 1.1045 1.1036 1.1037 1.5545 1.106 1.1072 1.54 1.1186 1.1057 1.4243 1.414 1.4132 1.1048 1.106 1.106 1.1061 1.1055 1.1063 1.4132 1.0965 1.1062 1.105 1.1059 1.1056 1.1051 1.1044 1.4183 1.0955 1.4147 1.5195 1.5415 1.1038 1.1047 1.096 1.106 1.1066 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">11 5 5 8 7 7 21 3 3 3 7 7 23 10 10 10 12 12 13 4 4 4 5 5 26 3 3 3 15 15 28 3 3 3 16 16 30 6 6 11 1 1 10 6 6 6 32 32 33 6 6 6 35 35 36 10 10 20 8 8 8 40 40 41 9 9 9 43 43 44 11 11 18 17 17 20 1 1 1 21 21 47 14 14 18 2 2 4 18 18 18 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">19 8 9 9 21 39 39 7 23 24 23 24 24 12 13 25 13 25 25 5 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 11 14 14 10 17 17 32 33 34 33 34 34 35 36 37 36 37 37 20 38 38 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 20 22 22 21 47 48 47 48 48 18 49 49 4 19 19 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="94">118.3054 114.768 112.8923 115.5235 122.087 120.6273 117.2856 110.3922 109.013 112.8673 109.0952 108.3606 107.0014 112.1173 110.7503 107.448 110.7222 107.8403 107.7651 112.698 107.5248 109.6389 109.2039 109.4607 108.2001 116.4636 108.2315 107.3353 109.1271 109.1314 106.0555 113.2818 111.8218 107.3404 109.5157 108.707 105.835 121.6384 121.6718 116.6796 115.413 122.7318 121.8514 111.1719 110.2695 111.6424 108.2339 107.8665 107.5094 110.603 111.2558 110.9492 108.1854 107.9887 107.7285 122.1392 118.8041 119.0553 110.1134 111.601 111.4285 107.6925 107.8496 107.9998 110.0769 112.227 110.1892 107.4382 108.6004 108.1964 120.4794 120.806 118.7047 118.314 120.2207 121.4651 113.9931 104.8783 111.9217 108.4715 108.8326 108.5088 120.5341 119.8648 119.6011 124.4927 120.4564 115.0219 111.4308 111.334 111.2992 107.0387 107.8364 107.6956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="119">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">19 19 11 11 11 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 21 21 21 39 39 39 7 7 39 39 3 3 3 23 23 23 24 24 24 12 12 13 13 25 25 10 10 10 13 13 13 25 25 25 10 10 10 12 12 12 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 6 6 14 14 6 6 11 11 1 1 10 10 10 10 38 38 11 11 46 46 17 17 22 22 17 17 17 20 20 20 1 1 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">11 11 19 19 19 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 21 21 21 21 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 20 20 20 20 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">10 17 21 47 48 7 23 24 7 23 24 15 28 29 15 28 29 16 30 31 16 30 31 5 26 27 5 26 27 2 19 2 19 4 26 27 4 26 27 4 26 27 11 14 11 14 11 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 1 17 1 17 20 38 20 38 18 46 18 46 18 49 18 49 20 22 20 22 14 49 14 49 50 51 52 50 51 52 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">167.802 -12.8953 85.5824 -155.9231 -38.4727 140.4986 20.6807 -98.0682 -84.2722 155.9098 37.161 69.6413 -167.0377 -52.9673 -64.3894 58.9316 173.002 160.6925 -74.9716 40.6834 -64.4323 59.9036 175.5585 -90.7432 29.6529 147.0693 89.3896 -150.2143 -32.7979 0.1679 178.2115 -179.9607 -1.9171 173.8604 54.4332 -63.8517 -66.3711 174.2016 55.9167 49.791 -69.6362 172.0789 -128.4814 52.7215 107.2957 -71.5014 -10.1622 171.0407 56.5622 176.6107 -63.9445 -179.1993 -59.1507 60.294 -61.5244 58.5242 177.9689 -177.6355 -57.3709 62.5489 57.3488 177.6134 -62.4668 -60.3721 59.8925 179.8123 -178.5651 61.8907 -58.9352 58.5786 -60.9656 178.2084 -56.8984 -176.4426 62.7314 -173.9374 66.4566 -54.1865 60.4821 -59.1239 -179.7669 -54.7104 -174.3164 65.0405 0.0461 -179.2633 178.9004 -0.4091 179.3576 -1.0654 0.5038 -179.9193 -179.2542 -0.4144 0.0043 178.8441 -0.194 179.829 -179.7699 0.2531 0.3197 -179.8421 -178.5442 1.294 -0.2286 179.7484 179.9353 -0.0876 -55.4866 63.9358 -175.8978 124.3464 -116.2312 3.9352 -166.5417 15.3288 77.0354 -101.0941 -40.8401</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.35237"
                                 y3="0.412906"
                                 z3="-1.54356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.824969"
                                 y3="-1.134172"
                                 z3="-2.213942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.404864"
                                 y3="0.801445"
                                 z3="1.212859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.082982"
                                 y3="0.05116"
                                 z3="-0.399355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.239073"
                                 y3="1.062594"
                                 z3="0.311453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.4317"
                                 y3="1.663191"
                                 z3="-0.266962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.308096"
                                 y3="-0.168428"
                                 z3="0.402632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.943433"
                                 y3="2.056323"
                                 z3="1.813021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.456324"
                                 y3="-0.016304"
                                 z3="0.521331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.19587"
                                 y3="0.175104"
                                 z3="-0.118014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.128681"
                                 y3="-0.46441"
                                 z3="-0.791331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.81394"
                                 y3="1.933117"
                                 z3="-0.875797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.270576"
                                 y3="2.372767"
                                 z3="1.084194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.013958"
                                 y3="-0.62773"
                                 z3="0.680212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.492973"
                                 y3="3.096476"
                                 z3="0.832824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.372856"
                                 y3="-0.672737"
                                 z3="1.554521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.879373"
                                 y3="-1.831688"
                                 z3="-0.680567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.723932"
                                 y3="-2.611164"
                                 z3="0.129956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.343638"
                                 y3="-0.13345"
                                 z3="-2.413892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.788587"
                                 y3="-2.003449"
                                 z3="0.807071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.957254"
                                 y3="-0.462536"
                                 z3="-1.676357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.470879"
                                 y3="-4.077609"
                                 z3="0.25612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.695112"
                                 y3="1.969978"
                                 z3="0.648701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.526944"
                                 y3="1.246582"
                                 z3="-0.745602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.660098"
                                 y3="2.079058"
                                 z3="-0.970313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.837789"
                                 y3="-1.080117"
                                 z3="0.033749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.026289"
                                 y3="-0.364463"
                                 z3="1.460712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.740648"
                                 y3="1.760949"
                                 z3="2.532536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.129377"
                                 y3="2.505584"
                                 z3="2.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.05728"
                                 y3="0.578999"
                                 z3="-0.199945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.947235"
                                 y3="-0.810089"
                                 z3="-0.072361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.933301"
                                 y3="1.4034"
                                 z3="-1.828094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.958545"
                                 y3="3.001124"
                                 z3="-1.068851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.624463"
                                 y3="1.605934"
                                 z3="-0.216569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.358127"
                                 y3="3.458504"
                                 z3="0.972109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.292041"
                                 y3="2.160355"
                                 z3="1.527981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.031235"
                                 y3="2.055981"
                                 z3="1.805549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.848434"
                                 y3="-0.17242"
                                 z3="1.215551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.341755"
                                 y3="0.615909"
                                 z3="0.011327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.89151"
                                 y3="3.965949"
                                 z3="1.366736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.307538"
                                 y3="2.687312"
                                 z3="0.223803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.722816"
                                 y3="3.460495"
                                 z3="0.145114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.014064"
                                 y3="-1.425904"
                                 z3="1.08486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.02123"
                                 y3="0.057111"
                                 z3="2.051149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.787407"
                                 y3="-1.171916"
                                 z3="2.338425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.047381"
                                 y3="-2.301666"
                                 z3="-1.196975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.182495"
                                 y3="0.70112"
                                 z3="-3.127986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.717744"
                                 y3="-1.015129"
                                 z3="-2.965807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.446371"
                                 y3="-2.597812"
                                 z3="1.435662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.447792"
                                 y3="-4.278792"
                                 z3="0.606797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.583819"
                                 y3="-4.584453"
                                 z3="-0.713681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.154969"
                                 y3="-4.569987"
                                 z3="0.959106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4096166 0.1143203 0.1034978</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.96223 -9.95728 -9.92721 -9.91723 -9.91523 -9.91271 -9.90869 -9.89987 -9.89828 -9.89666 -9.89504 -9.88999 -9.88478 -9.87940 -9.87682 -9.87433 -9.87425 -0.99033 -0.96746 -0.84295 -0.82609 -0.78558 -0.73408 -0.70333 -0.68485 -0.68229 -0.67863 -0.65524 -0.63217 -0.61389 -0.61305 -0.57276 -0.56397 -0.55181 -0.53853 -0.52791 -0.50858 -0.49743 -0.48006 -0.46332 -0.44931 -0.43313 -0.42745 -0.42296 -0.41244 -0.39799 -0.39500 -0.38385 -0.37982 -0.37924 -0.37748 -0.37394 -0.36599 -0.36583 -0.36415 -0.35483 -0.34937 -0.34255 -0.33698 -0.33202 -0.32769 -0.32739 -0.32257 -0.31993 -0.31109 -0.30737 -0.30207 -0.30067 -0.29505 -0.28880 -0.28067 -0.27950 -0.27840 -0.26599 -0.22058 -0.21203 -0.20820 -0.18724 -0.15971</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.03234 -0.01818 -0.01438 0.04850 0.06645 0.07881 0.08833 0.09307 0.09397 0.09705 0.10235 0.10455 0.11122 0.11510 0.11794 0.12289 0.12716 0.12764 0.13028 0.13395 0.13796 0.14553 0.15004 0.15178 0.15524 0.15853 0.16262 0.16719 0.16950 0.17225 0.17505 0.17963 0.18255 0.18544 0.18790 0.18880 0.19552 0.19644 0.19915 0.20301 0.20502 0.20593 0.20763 0.22208 0.22534 0.22652 0.23400 0.23516 0.23952 0.24347 0.25187 0.25690 0.26208 0.27043 0.27106 0.27669 0.28361 0.28624 0.29439 0.30092 0.30733 0.30875 0.31703 0.31983 0.32171 0.33208 0.33483 0.33693 0.33946 0.35011 0.35650 0.36536 0.36798 0.37305 0.38408 0.39021 0.39617 0.39839 0.39946 0.41062 0.41311 0.41874 0.42641 0.42914 0.43415 0.43650 0.44764 0.45066 0.46270 0.46665 0.47525 0.48053 0.48296 0.48563 0.49777 0.50528 0.51482 0.52573 0.53890 0.54645 0.56452 0.56719 0.58181 0.59876 0.64046 0.64440 0.65671 0.66359 0.68469 0.71169 0.72309 0.73583 0.75955 0.76778 0.78185 0.78505 0.80348 0.83668 0.84899 0.85002 0.87139 0.88881 0.89904 0.90048 0.90559 0.91386 0.92557 0.93673 0.94512 0.96038 0.96529 0.97678 0.97840 0.99149 0.99990 1.02236 1.03622 1.05409 1.06411 1.07480 1.07589 1.07776 1.08264 1.08947 1.09859 1.10454 1.11108 1.11868 1.12062 1.12192 1.12768 1.13795 1.14325 1.16458 1.17588 1.17807 1.19584 1.21585 1.21857 1.24127 1.25395 1.26776 1.29994 1.31596 1.32693 1.35092 1.37152 1.39717 1.42076 1.48991 1.50221 1.52486 1.70138 1.84291 22.32438 22.42752 22.48892 22.54560 22.55328 22.56522 22.58023 22.59054 22.60528 22.63559 22.63950 22.64932 22.65862 22.66089 22.69874 22.72860 22.73732 22.82836 31.48996 31.53838 41.56269 41.58380</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="280">-18.79614 -18.73272 -14.01984 -13.98364 -9.99809 -9.96223 -9.95728 -9.92721 -9.91723 -9.91523 -9.91271 -9.90869 -9.89987 -9.89828 -9.89666 -9.89504 -9.88999 -9.88478 -9.87940 -9.87682 -9.87433 -9.87425 -0.99033 -0.96746 -0.84295 -0.82609 -0.78558 -0.73408 -0.70333 -0.68485 -0.68229 -0.67863 -0.65524 -0.63217 -0.61389 -0.61305 -0.57276 -0.56397 -0.55181 -0.53853 -0.52791 -0.50858 -0.49743 -0.48006 -0.46332 -0.44931 -0.43313 -0.42745 -0.42296 -0.41244 -0.39799 -0.39500 -0.38385 -0.37982 -0.37924 -0.37748 -0.37394 -0.36599 -0.36583 -0.36415 -0.35483 -0.34937 -0.34255 -0.33698 -0.33202 -0.32769 -0.32739 -0.32257 -0.31993 -0.31109 -0.30737 -0.30207 -0.30067 -0.29505 -0.28880 -0.28067 -0.27950 -0.27840 -0.26599 -0.22058 -0.21203 -0.20820 -0.18724 -0.15971 -0.03234 -0.01818 -0.01438 0.04850 0.06645 0.07881 0.08833 0.09307 0.09397 0.09705 0.10235 0.10455 0.11122 0.11510 0.11794 0.12289 0.12716 0.12764 0.13028 0.13395 0.13796 0.14553 0.15004 0.15178 0.15524 0.15853 0.16262 0.16719 0.16950 0.17225 0.17505 0.17963 0.18255 0.18544 0.18790 0.18880 0.19552 0.19644 0.19915 0.20301 0.20502 0.20593 0.20763 0.22208 0.22534 0.22652 0.23400 0.23516 0.23952 0.24347 0.25187 0.25690 0.26208 0.27043 0.27106 0.27669 0.28361 0.28624 0.29439 0.30092 0.30733 0.30875 0.31703 0.31983 0.32171 0.33208 0.33483 0.33693 0.33946 0.35011 0.35650 0.36536 0.36798 0.37305 0.38408 0.39021 0.39617 0.39839 0.39946 0.41062 0.41311 0.41874 0.42641 0.42914 0.43415 0.43650 0.44764 0.45066 0.46270 0.46665 0.47525 0.48053 0.48296 0.48563 0.49777 0.50528 0.51482 0.52573 0.53890 0.54645 0.56452 0.56719 0.58181 0.59876 0.64046 0.64440 0.65671 0.66359 0.68469 0.71169 0.72309 0.73583 0.75955 0.76778 0.78185 0.78505 0.80348 0.83668 0.84899 0.85002 0.87139 0.88881 0.89904 0.90048 0.90559 0.91386 0.92557 0.93673 0.94512 0.96038 0.96529 0.97678 0.97840 0.99149 0.99990 1.02236 1.03622 1.05409 1.06411 1.07480 1.07589 1.07776 1.08264 1.08947 1.09859 1.10454 1.11108 1.11868 1.12062 1.12192 1.12768 1.13795 1.14325 1.16458 1.17588 1.17807 1.19584 1.21585 1.21857 1.24127 1.25395 1.26776 1.29994 1.31596 1.32693 1.35092 1.37152 1.39717 1.42076 1.48991 1.50221 1.52486 1.70138 1.84291 22.32438 22.42752 22.48892 22.54560 22.55328 22.56522 22.58023 22.59054 22.60528 22.63559 22.63950 22.64932 22.65862 22.66089 22.69874 22.72860 22.73732 22.82836 31.48996 31.53838 41.56269 41.58380</array>
                     <matrix cols="280"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3992 1.7059 1.3497</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2116</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.5113 -129.1120 -139.5921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4499 -2.4090 -2.6252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5605 3.9598 -6.5203 -7.4499 -2.4090 -2.6252</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">46.8032 -25.5011 0.1396 37.3924 17.6055 37.0220 52.6281 7.5689 12.0748 -1.5123</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10662.7519 -2659.4290 -1327.8856 568.9505 644.9339 581.9778 -156.1833 531.6245 -175.9877 -2225.8032 -2105.1330 -678.1758 -58.1338 167.8008 161.6700</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.347592"
                                 y3="0.471846"
                                 z3="-1.449717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.937429"
                                 y3="-1.106126"
                                 z3="-2.016141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.566826"
                                 y3="0.857469"
                                 z3="1.168676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.103957"
                                 y3="0.186994"
                                 z3="-0.252458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.342564"
                                 y3="1.144862"
                                 z3="0.38887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.687076"
                                 y3="1.640445"
                                 z3="-0.344785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.285915"
                                 y3="0.028562"
                                 z3="0.609636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.194675"
                                 y3="2.043988"
                                 z3="1.7993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.498607"
                                 y3="-0.061763"
                                 z3="0.464228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.379996"
                                 y3="0.147253"
                                 z3="-0.199375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.203675"
                                 y3="-0.431284"
                                 z3="-0.756296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.115376"
                                 y3="1.892011"
                                 z3="-0.893477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.479007"
                                 y3="2.379432"
                                 z3="1.006267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.237132"
                                 y3="-0.720781"
                                 z3="0.515549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.865777"
                                 y3="3.065343"
                                 z3="0.838649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.513634"
                                 y3="-0.737855"
                                 z3="1.404638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.908214"
                                 y3="-1.805629"
                                 z3="-0.611745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.787482"
                                 y3="-2.659299"
                                 z3="0.102293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.269078"
                                 y3="-0.086246"
                                 z3="-2.275765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.956588"
                                 y3="-2.097524"
                                 z3="0.667181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.023734"
                                 y3="-0.393717"
                                 z3="-1.494542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.465817"
                                 y3="-4.136861"
                                 z3="0.251064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.921699"
                                 y3="2.112853"
                                 z3="0.722106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.53671"
                                 y3="1.23323"
                                 z3="-0.705534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.96717"
                                 y3="2.05739"
                                 z3="-1.071327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.738294"
                                 y3="-0.950671"
                                 z3="0.376651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.974471"
                                 y3="0.021252"
                                 z3="1.668453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.943159"
                                 y3="1.690573"
                                 z3="2.532848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.410139"
                                 y3="2.559449"
                                 z3="2.386451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.043718"
                                 y3="0.454077"
                                 z3="-0.365235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.886071"
                                 y3="-0.845407"
                                 z3="-0.018784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.26666"
                                 y3="1.381354"
                                 z3="-1.86142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.282953"
                                 y3="2.974879"
                                 z3="-1.043584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.891048"
                                 y3="1.529133"
                                 z3="-0.193492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.660419"
                                 y3="3.464234"
                                 z3="0.888546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.44955"
                                 y3="2.240838"
                                 z3="1.38448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.175179"
                                 y3="1.998268"
                                 z3="1.776897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.152107"
                                 y3="-0.311664"
                                 z3="0.960143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.30143"
                                 y3="0.740463"
                                 z3="0.059475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.275379"
                                 y3="3.916519"
                                 z3="1.41424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.699775"
                                 y3="2.607737"
                                 z3="0.276513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.140982"
                                 y3="3.468356"
                                 z3="0.107005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.10569"
                                 y3="-1.487602"
                                 z3="0.848123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.224172"
                                 y3="-0.013721"
                                 z3="1.84294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9870"
                                 y3="-1.247519"
                                 z3="2.23083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.989018"
                                 y3="-2.228995"
                                 z3="-1.031131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.049039"
                                 y3="0.697137"
                                 z3="-3.021667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.58872"
                                 y3="-0.999024"
                                 z3="-2.809713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.648662"
                                 y3="-2.737134"
                                 z3="1.226833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.467086"
                                 y3="-4.289706"
                                 z3="0.700959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.461259"
                                 y3="-4.648645"
                                 z3="-0.730031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.206403"
                                 y3="-4.645773"
                                 z3="0.891371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4234212 0.1074908 0.0968035</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= 269 269 269 269 269 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 18528 NPrTT= 92358 LenC2= 15110 LenP2D= 45532.</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= 280 RedAO= T EigKep= 5.01D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 268 268 268 268 268 MxSgAt= 52 MxSgA2= 52.</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">-962.040139169121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.076478506653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036339337532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.381962245897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305483739244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.207901942094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.174060303803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.445403380544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.237501438450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.562508222910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117104842366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.564751013239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002242790329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565040616221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289602982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565070882997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030266775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565235852513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164969517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565234045323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001807190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236806646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002761322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236832562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236916933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236925520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236925663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.565236925735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</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">-962.565236926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.583972760721e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.884705606058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.141758340273e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257214 IEndB=      257214 NGot=   939524096 MDV=   165429413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429413 LenY=   165350572</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.57058473e-01 6.71143529e-01 5.31025598e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012345 0.009851337 -0.002452226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047888378 -0.037312252 -0.032260773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879874 0.008462437 -0.013219923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005133355 -0.004727469 0.001754852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002336925 -0.006530765 0.010513254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008330128 0.007215651 -0.008207843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005550954 -0.002006224 -0.003100765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106386 -0.006750059 0.013334182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008338748 -0.004728728 0.005196960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001552003 0.000262860 -0.001829193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560077 0.008327243 0.004115543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283353 0.001155964 -0.004159064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001765295 0.003069946 0.002082623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006553753 0.003707369 0.004164991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002771848 0.002630344 -0.003152864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001983367 -0.003061763 0.000705447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664243 -0.001932665 -0.000345413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385795 -0.004817079 0.001081212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000314384 0.010619177 -0.007107031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003345789 -0.001451518 0.002963831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036795121 0.029172931 0.028356876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002784994 -0.012289408 0.000810526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276958 -0.002544526 0.002095235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467446 -0.001446419 -0.002025517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008230980 -0.005511024 0.007626631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006746398 0.007478062 -0.000303452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002114530 0.003841950 -0.004139471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003477140 0.002405511 -0.002333612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002397477 -0.001332271 -0.002014802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465132 0.001180014 -0.002240982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658359 0.004773350 0.003404357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478195 -0.002687874 -0.005201080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543083 0.007502769 -0.000643497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806843 -0.002592852 0.005265833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000957617 0.007302949 -0.001265969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006250183 -0.001150345 0.002789750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005325726 -0.002896129 0.004113612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988886 0.001683258 0.001794225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004670244 0.000564765 -0.002422719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002195774 0.005034701 0.004172903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004775103 -0.001823012 -0.002802713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005700285 0.001970531 -0.003987536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234912 -0.003912136 -0.003350859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004550239 0.004038502 0.002074157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004206525 -0.001417445 0.001091095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004555120 -0.002951462 -0.002149363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005718935 -0.006735485 -0.001113612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708826 -0.000987999 -0.000424074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825425 -0.004456391 0.003225621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004106650 -0.001298657 0.000685093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000240820 -0.002748383 -0.003828610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003299027 -0.000151279 0.002664154</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047888378</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008297321</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">-962.578329748357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354369383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024621026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578353320396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001048988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354567269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001246873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354600484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354603584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354604149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354604126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578354604163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-962.578354604</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">9.576001497289e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.832818725143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116291339654e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188564.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257214 IEndB=      257214 NGot=   939524096 MDV=   165429413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429413 LenY=   165350572</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.799868 -18.733095 -14.026769 -13.981174 -10.000092 -9.964440 -9.963408 -9.927900 -9.917716 -9.915734 -9.915431 -9.911544 -9.908213 -9.903244 -9.902271 -9.901273 -9.896805 -9.890920 -9.882662 -9.880964 -9.880560 -9.877915 -0.974070 -0.942504 -0.846121 -0.827297 -0.780139 -0.729255 -0.701177 -0.683059 -0.679040 -0.675482 -0.654374 -0.631481 -0.614235 -0.610963 -0.573797 -0.565328 -0.551281 -0.538195 -0.527300 -0.507421 -0.494891 -0.477148 -0.462695 -0.445583 -0.431955 -0.426701 -0.422266 -0.411801 -0.396249 -0.395167 -0.384143 -0.379498 -0.377372 -0.374428 -0.372530 -0.364027 -0.363203 -0.361571 -0.351840 -0.347669 -0.341162 -0.336118 -0.331258 -0.328590 -0.326242 -0.321179 -0.317528 -0.311701 -0.306557 -0.300180 -0.299591 -0.295280 -0.291320 -0.283183 -0.281586 -0.278193 -0.270151 -0.220906 -0.213927 -0.206679 -0.190331 -0.153794 -0.036982 -0.025189 -0.021876 0.038467 0.062858 0.079253 0.087344 0.089724 0.093120 0.097173 0.098472 0.105912 0.107484 0.111487 0.116825 0.120008 0.125631 0.128941 0.131634 0.132985 0.140093 0.143097 0.146245 0.148777 0.152377 0.156581 0.161446 0.162990 0.166893 0.168157 0.174068 0.175541 0.178921 0.180981 0.184629 0.187582 0.188299 0.191275 0.194482 0.197485 0.201392 0.203702 0.205818 0.213393 0.220946 0.225369 0.232278 0.234604 0.236528 0.240258 0.246776 0.254372 0.258184 0.266216 0.267016 0.274351 0.280036 0.286167 0.290542 0.298246 0.300908 0.304203 0.310436 0.315988 0.318877 0.324744 0.329312 0.331527 0.340521 0.346625 0.355575 0.360572 0.362878 0.371024 0.377604 0.382614 0.385805 0.390244 0.392005 0.400970 0.406380 0.410593 0.414597 0.424046 0.426439 0.430487 0.437905 0.443140 0.446430 0.459447 0.467713 0.470375 0.473987 0.483151 0.491834 0.498107 0.506559 0.511483 0.524205 0.532886 0.553423 0.560151 0.577363 0.588332 0.631082 0.637637 0.651254 0.657337 0.670289 0.705204 0.705820 0.732182 0.757425 0.759309 0.769713 0.783443 0.798171 0.823305 0.843296 0.849628 0.864968 0.883725 0.893351 0.898416 0.903227 0.915519 0.925655 0.934969 0.941215 0.950920 0.964366 0.972762 0.977127 0.983918 0.993581 1.013047 1.024691 1.050124 1.061674 1.067467 1.069387 1.074952 1.076891 1.085895 1.092549 1.097252 1.102379 1.111332 1.112785 1.120850 1.126801 1.133331 1.139779 1.150608 1.157902 1.169808 1.183277 1.202689 1.212561 1.234719 1.249551 1.259971 1.292119 1.312800 1.318113 1.360270 1.367376 1.375298 1.417245 1.486295 1.489338 1.520756 1.709076 1.823178 22.318589 22.417755 22.489414 22.540688 22.548342 22.563082 22.573736 22.586879 22.598081 22.628315 22.630736 22.643270 22.646736 22.654335 22.687208 22.712976 22.724213 22.810015 31.483786 31.536278 41.562128 41.568401</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">29.116386 29.117853 22.045541 22.049776 15.957348 15.956856 15.955578 15.958179 15.958363 15.959438 15.956205 15.959164 15.954322 15.958755 15.953090 15.954402 15.954692 15.955949 15.957240 15.957478 15.957176 15.957121 2.472664 2.505993 2.062668 1.792150 1.519009 1.430700 1.582217 1.504692 1.403032 1.550461 1.639335 1.547380 1.541009 1.347347 1.499855 1.395622 1.428361 1.655769 1.538114 1.333347 1.398130 1.499776 1.350469 1.219231 1.119756 1.145460 1.159055 1.234376 1.282245 1.201848 1.160013 1.042918 1.316772 1.138048 1.245203 1.117516 1.057823 1.249547 1.532233 1.451460 1.485583 1.037943 1.313586 1.297475 1.238491 1.198774 1.426581 1.349000 1.370388 1.166939 1.531777 1.287707 1.239914 1.247128 1.418682 1.424522 1.627035 1.862450 1.476703 1.953418 1.887107 1.736357 1.433065 1.831661 1.890849 2.016488 1.375844 1.113074 1.202228 1.160143 1.341626 1.348441 1.195797 1.141570 1.180199 1.307033 1.515081 1.132412 1.137399 1.211002 1.137101 1.190770 1.325943 1.660981 1.205099 1.359213 1.160508 0.970120 1.188667 1.071577 1.345490 1.130850 0.920631 1.171461 0.951984 1.142212 1.093834 1.357725 1.309688 1.103637 1.266724 1.329744 1.106472 1.311449 1.436300 1.439901 1.341895 1.698956 1.190980 1.169215 1.439359 1.233608 1.579534 1.462482 1.393737 1.396425 1.455998 1.353099 1.425862 1.660837 1.539080 1.473677 1.493717 1.646897 1.624435 1.579630 1.427905 1.677675 1.415226 1.517292 1.647199 1.781489 1.685132 1.664681 1.916744 1.941870 2.088111 2.216026 1.952409 2.128700 2.143244 1.961431 1.961639 2.107266 2.208088 2.008681 2.137647 2.119813 2.337278 1.981417 2.294825 2.300052 2.335776 1.993933 2.301580 1.727104 1.937214 2.536160 2.339627 2.011834 2.064916 1.669889 2.025644 2.220115 1.820455 2.292639 3.158402 2.558916 2.307952 2.188866 2.246088 2.181581 1.952815 2.418771 2.344272 2.195790 2.539768 2.418893 2.507479 2.591793 2.674517 2.686796 2.882655 2.799162 3.005675 3.084250 2.953615 2.855739 2.795943 3.043826 2.799124 2.937230 2.970555 2.963589 2.911705 3.006303 3.012870 2.834762 2.793291 2.624751 2.609281 2.653799 2.651859 2.600304 2.663334 2.667256 2.817959 2.537764 2.696758 2.688597 2.698247 2.688599 2.683932 2.590108 2.738813 2.880344 2.587117 2.681246 2.765857 2.810243 2.925923 2.664791 2.802274 2.633384 2.929047 2.848544 2.783473 3.062109 2.937512 2.735243 2.967969 3.824623 3.108839 3.408950 5.105924 5.433328 57.409143 57.407232 57.405017 57.408157 57.411322 57.407043 57.392292 57.404397 57.406449 57.391499 57.384812 57.387102 57.385937 57.383771 57.385043 57.399932 57.397372 57.386198 80.073888 80.072085 105.844246 105.840362</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.576001497289D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7372.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T03:03:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">1.13225 0.85941 0.93566 0.90865 1.12721 1.17751 1.15582 0.30833 0.37009 0.31860 1.13243 0.85927 0.96940 0.83494 1.14948 1.04924 1.21683 0.30887 0.32465 0.38658 1.15949 0.83081 0.83690 0.76312 0.92463 0.99253 1.06708 0.10044 0.17312 0.24342 1.15916 0.83118 0.82394 0.70392 1.00881 1.11011 0.99268 0.22077 0.37717 0.12668 1.17437 0.81418 0.73570 0.62114 0.82972 0.89536 0.89603 0.05984 0.13800 0.17897 1.17427 0.81411 0.71971 0.59821 0.89499 0.85796 0.88504 0.10333 0.08538 0.08730 1.17436 0.81419 0.73268 0.64234 0.79862 0.92301 0.89719 0.09257 0.13527 0.17753 1.17435 0.81424 0.73340 0.61785 0.92289 0.81780 0.88188 0.19917 0.08406 0.13568 1.17435 0.81423 0.73314 0.61974 0.85814 0.88438 0.88131 0.08550 0.14105 0.12412 1.17432 0.81386 0.75067 0.41372 0.86287 0.91123 0.83892 -0.07906 -0.11907 0.04955 1.17440 0.81373 0.77218 0.33071 0.84499 0.89692 0.81413 0.04788 0.02294 0.09578 1.17424 0.81430 0.72828 0.68036 0.87460 0.92422 0.91831 0.14240 0.22820 0.22527 1.17424 0.81429 0.72858 0.67810 0.92284 0.91306 0.88005 0.24162 0.21016 0.14542 1.17434 0.81396 0.75232 0.52712 0.87797 0.92667 0.82916 0.20024 0.08716 0.19474 1.17421 0.81439 0.72719 0.66645 0.91914 0.89957 0.90937 0.21844 0.18675 0.17868 1.17422 0.81433 0.72767 0.67049 0.91082 0.91152 0.89989 0.19611 0.21548 0.18401 1.17424 0.81394 0.74264 0.54459 0.89980 0.90762 0.86127 0.18997 0.12990 0.24103 1.17438 0.81397 0.75784 0.37947 0.86620 0.90531 0.82155 -0.09626 -0.14099 0.02655 1.17437 0.81403 0.74697 0.66001 0.79895 0.95926 0.85601 0.07705 0.22248 0.14279 1.17433 0.81402 0.74744 0.55047 0.87518 0.92166 0.84265 0.18347 0.16299 0.23092 1.17448 0.81412 0.79209 0.22791 0.88372 0.78195 0.85013 0.07528 0.12997 0.09402 1.17416 0.81428 0.72410 0.72642 0.93445 0.88467 0.93144 0.24652 0.15277 0.24167 0.51529 0.28384 0.51395 0.26551 0.50711 0.24295 0.50499 0.25436 0.50895 0.25541 0.51474 0.27152 0.51463 0.27026 0.51603 0.29303 0.51427 0.27003 0.51432 0.25512 0.51571 0.26866 0.51633 0.27411 0.51565 0.26657 0.51563 0.26617 0.51603 0.27069 0.51991 0.24423 0.49206 0.17654 0.51260 0.26597 0.51506 0.26274 0.51642 0.25617 0.51386 0.27109 0.51674 0.26981 0.51030 0.25506 0.51822 0.21914 0.50825 0.23849 0.50910 0.24859 0.52089 0.24280 0.51069 0.25771 0.51054 0.25782 0.51388 0.25978</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.293533 -0.231693 -0.091534 -0.354421 -0.343306 -0.220300 -0.387753 -0.381326 -0.315953 0.382988 0.186320 -0.710173 -0.708372 -0.383692 -0.694195 -0.704552 -0.504993 0.491989 -0.451927 -0.503133 0.176323 -0.830462 0.200873 0.220537 0.249939 0.240646 0.235642 0.213747 0.215120 0.190939 0.215700 0.230552 0.215636 0.209558 0.217782 0.218198 0.213275 0.235859 0.331400 0.221436 0.222201 0.227409 0.215059 0.213454 0.234643 0.262645 0.253260 0.242304 0.236314 0.231600 0.231634 0.226338</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H30N2O2)]</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="1.34759"
                        y3="0.47185"
                        z3="-1.44972"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93743"
                        y3="-1.10613"
                        z3="-2.01614"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.56683"
                        y3="0.85747"
                        z3="1.16868"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.10396"
                        y3="0.18699"
                        z3="-0.25246"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.34256"
                        y3="1.14486"
                        z3="0.38887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.68708"
                        y3="1.64045"
                        z3="-0.34479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.28592"
                        y3="0.02856"
                        z3="0.60964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.19468"
                        y3="2.04399"
                        z3="1.7993"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.49861"
                        y3="-0.06176"
                        z3="0.46423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.3800"
                        y3="0.14725"
                        z3="-0.19938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20368"
                        y3="-0.43128"
                        z3="-0.7563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.11538"
                        y3="1.89201"
                        z3="-0.89348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.47901"
                        y3="2.37943"
                        z3="1.00627"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.23713"
                        y3="-0.72078"
                        z3="0.51555"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.86578"
                        y3="3.06534"
                        z3="0.83865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.51363"
                        y3="-0.73786"
                        z3="1.40464"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.90821"
                        y3="-1.80563"
                        z3="-0.61175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.78748"
                        y3="-2.6593"
                        z3="0.10229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.26908"
                        y3="-0.08625"
                        z3="-2.27577"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.95659"
                        y3="-2.09752"
                        z3="0.66718"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.02373"
                        y3="-0.39372"
                        z3="-1.49454"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.46582"
                        y3="-4.13686"
                        z3="0.25106"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9217"
                        y3="2.11285"
                        z3="0.72211"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.53671"
                        y3="1.23323"
                        z3="-0.70553"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.96717"
                        y3="2.05739"
                        z3="-1.07133"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.73829"
                        y3="-0.95067"
                        z3="0.37665"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.97447"
                        y3="0.02125"
                        z3="1.66845"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.94316"
                        y3="1.69057"
                        z3="2.53285"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41014"
                        y3="2.55945"
                        z3="2.38645"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.04372"
                        y3="0.45408"
                        z3="-0.36524"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.88607"
                        y3="-0.84541"
                        z3="-0.01878"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.26666"
                        y3="1.38135"
                        z3="-1.86142"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.28295"
                        y3="2.97488"
                        z3="-1.04358"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.89105"
                        y3="1.52913"
                        z3="-0.19349"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.66042"
                        y3="3.46423"
                        z3="0.88855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.44955"
                        y3="2.24084"
                        z3="1.38448"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.17518"
                        y3="1.99827"
                        z3="1.7769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.15211"
                        y3="-0.31166"
                        z3="0.96014"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.30143"
                        y3="0.74046"
                        z3="0.05948"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.27538"
                        y3="3.91652"
                        z3="1.41424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.69978"
                        y3="2.60774"
                        z3="0.27651"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.14098"
                        y3="3.46836"
                        z3="0.10701"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.10569"
                        y3="-1.4876"
                        z3="0.84812"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.22417"
                        y3="-0.01372"
                        z3="1.84294"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9870"
                        y3="-1.24752"
                        z3="2.23083"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.98902"
                        y3="-2.2290"
                        z3="-1.03113"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.04904"
                        y3="0.69714"
                        z3="-3.02167"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.58872"
                        y3="-0.99902"
                        z3="-2.80971"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.64866"
                        y3="-2.73713"
                        z3="1.22683"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.46709"
                        y3="-4.28971"
                        z3="0.70096"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.46126"
                        y3="-4.64865"
                        z3="-0.73003"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.2064"
                        y3="-4.64577"
                        z3="0.89137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/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-29375.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=000208475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000250 0.000060 0.081246 0.023963</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">-2.442825e-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">1796.3488809533</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30N2O2</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="1.690565"
                                 y3="-0.562063"
                                 z3="1.288184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.24849"
                                 y3="1.530267"
                                 z3="2.053889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.47923"
                                 y3="-0.22843"
                                 z3="-0.663058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.816163"
                                 y3="0.006976"
                                 z3="0.330493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.227273"
                                 y3="-0.643127"
                                 z3="0.007866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.696776"
                                 y3="-2.1449"
                                 z3="0.051484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.054392"
                                 y3="0.282413"
                                 z3="-0.415331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.338274"
                                 y3="-1.347029"
                                 z3="-1.121847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.183127"
                                 y3="0.867756"
                                 z3="0.052733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.591487"
                                 y3="-0.636119"
                                 z3="-0.188432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.581601"
                                 y3="0.150921"
                                 z3="0.435505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.12792"
                                 y3="-2.571144"
                                 z3="0.469254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.231678"
                                 y3="-2.935598"
                                 z3="-1.202795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.476078"
                                 y3="0.040611"
                                 z3="-1.059532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.033689"
                                 y3="-2.18609"
                                 z3="-0.013348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.192297"
                                 y3="1.622951"
                                 z3="-0.832145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.470857"
                                 y3="1.540813"
                                 z3="0.20539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.375256"
                                 y3="2.200091"
                                 z3="-0.66589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.804786"
                                 y3="0.208641"
                                 z3="2.170469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.379529"
                                 y3="1.43012"
                                 z3="-1.298408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.511855"
                                 y3="0.653412"
                                 z3="1.503502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.25301"
                                 y3="3.695434"
                                 z3="-0.906296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.990022"
                                 y3="-1.684377"
                                 z3="-0.283148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.305199"
                                 y3="-0.625137"
                                 z3="1.119993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.012855"
                                 y3="-2.396796"
                                 z3="0.881406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.33252"
                                 y3="1.33258"
                                 z3="-0.22137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.868649"
                                 y3="0.169207"
                                 z3="-1.497379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.107769"
                                 y3="-0.936034"
                                 z3="-1.801689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.708002"
                                 y3="-2.014671"
                                 z3="-1.740679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.69753"
                                 y3="0.499014"
                                 z3="0.975047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.413615"
                                 y3="1.581199"
                                 z3="0.401227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.46063"
                                 y3="-2.023513"
                                 z3="1.36924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.155215"
                                 y3="-3.653885"
                                 z3="0.693184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.861989"
                                 y3="-2.379163"
                                 z3="-0.335491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.268581"
                                 y3="-4.024581"
                                 z3="-1.012221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.196049"
                                 y3="-2.669313"
                                 z3="-1.483152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.882098"
                                 y3="-2.718444"
                                 z3="-2.070901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.266126"
                                 y3="-0.532045"
                                 z3="-1.559641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.142058"
                                 y3="-0.681819"
                                 z3="-0.014214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.623968"
                                 y3="-3.003244"
                                 z3="-0.46877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.723719"
                                 y3="-1.569741"
                                 z3="0.590742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.294785"
                                 y3="-2.642538"
                                 z3="0.671288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.603399"
                                 y3="2.490362"
                                 z3="-0.283552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.044523"
                                 y3="0.986114"
                                 z3="-1.131297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.696566"
                                 y3="1.988626"
                                 z3="-1.748783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.675803"
                                 y3="2.126413"
                                 z3="0.679738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.562154"
                                 y3="-0.478894"
                                 z3="2.999264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.31065"
                                 y3="1.09727"
                                 z3="2.58865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.08704"
                                 y3="1.917338"
                                 z3="-1.979087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.241399"
                                 y3="3.966161"
                                 z3="-1.262077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.434185"
                                 y3="4.268673"
                                 z3="0.022717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.980291"
                                 y3="4.040853"
                                 z3="-1.660749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30N2O2/c1-6-20(7-2)11-10-19-18(21)13-22-17-12-15(5)8-9-16(17)14(3)4/h8-9,12,14,19H,6-7,10-11,13H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,13,22,8,9,20,14,7,5,17,19,6,18,10,11,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:52OO1NNCCCCCC3C3CCC3CCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s3;s3;s6;s1s10;s6;s6;s10;s8;s9;s11;s17;s1;s14s18;s2s4s19;s18;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;s14;s4;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4234212 0.1074908 0.0968035</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= 18528 NPrTT= 92358 LenC2= 15110 LenP2D= 45532.</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= 280 RedAO= T EigKep= 5.01D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 268 268 268 MxSgAt= 52 MxSgA2= 52.</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">-962.070562499350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.047410710623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023151788727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.353144204919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305733494296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.440793265917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.912350939002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.505952290051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.065159024134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.573798005220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067845715169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578001061724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004203056504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578235090120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000234028397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578263923058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028832938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578322547253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058624194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578319914640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002632612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323430630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003515990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323368520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323477552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323482725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323482752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.578323482818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-962.578323483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.576003117817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.832819191637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.116291675419e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785189036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257686 IEndB=      257686 NGot=   939524096 MDV=   165428941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428941 LenY=   165350100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523292 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=784946498.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.29D+02 8.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.34D+02 2.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 3.47D-01 3.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.02D-04 8.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.08D-09 5.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.45D-13 9.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 5.01D-16 2.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 703 with 159 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 218.48 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">244.084 -6.690 231.862 -16.279 -1.664 179.479</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.985 -21.012 402.304 -57.373 6.465 325.127</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">PT5163.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T03:25:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.79988 -18.73309 -14.02676 -13.98115 -10.00009 -9.96445 -9.96341 -9.92790 -9.91772 -9.91572 -9.91542 -9.91154 -9.90820 -9.90324 -9.90227 -9.90127 -9.89680 -9.89092 -9.88266 -9.88096 -9.88055 -9.87791 -0.97407 -0.94250 -0.84612 -0.82729 -0.78013 -0.72926 -0.70118 -0.68306 -0.67903 -0.67548 -0.65438 -0.63148 -0.61423 -0.61097 -0.57380 -0.56532 -0.55128 -0.53819 -0.52729 -0.50742 -0.49489 -0.47715 -0.46270 -0.44558 -0.43195 -0.42670 -0.42226 -0.41180 -0.39625 -0.39516 -0.38414 -0.37949 -0.37737 -0.37443 -0.37253 -0.36402 -0.36321 -0.36157 -0.35184 -0.34767 -0.34116 -0.33612 -0.33126 -0.32859 -0.32624 -0.32118 -0.31753 -0.31170 -0.30655 -0.30018 -0.29959 -0.29528 -0.29132 -0.28318 -0.28158 -0.27820 -0.27015 -0.22091 -0.21392 -0.20667 -0.19033 -0.15378</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.03698 -0.02519 -0.02187 0.03844 0.06285 0.07925 0.08734 0.08973 0.09312 0.09718 0.09847 0.10592 0.10749 0.11148 0.11682 0.12001 0.12564 0.12893 0.13163 0.13298 0.14009 0.14309 0.14625 0.14877 0.15237 0.15658 0.16145 0.16299 0.16689 0.16816 0.17407 0.17554 0.17892 0.18099 0.18462 0.18758 0.18829 0.19129 0.19448 0.19748 0.20139 0.20370 0.20582 0.21339 0.22095 0.22536 0.23227 0.23461 0.23651 0.24026 0.24678 0.25438 0.25818 0.26620 0.26701 0.27436 0.28003 0.28616 0.29055 0.29826 0.30092 0.30420 0.31044 0.31598 0.31888 0.32476 0.32932 0.33152 0.34052 0.34663 0.35558 0.36057 0.36287 0.37101 0.37762 0.38261 0.38582 0.39026 0.39201 0.40098 0.40640 0.41060 0.41461 0.42406 0.42645 0.43049 0.43789 0.44316 0.44642 0.45946 0.46772 0.47039 0.47402 0.48320 0.49186 0.49811 0.50659 0.51148 0.52421 0.53292 0.55346 0.56016 0.57735 0.58833 0.63108 0.63761 0.65124 0.65733 0.67028 0.70519 0.70582 0.73219 0.75751 0.75929 0.76972 0.78347 0.79814 0.82329 0.84328 0.84963 0.86497 0.88372 0.89335 0.89842 0.90323 0.91552 0.92565 0.93497 0.94122 0.95091 0.96437 0.97276 0.97712 0.98391 0.99358 1.01306 1.02473 1.05012 1.06168 1.06747 1.06938 1.07495 1.07690 1.08590 1.09254 1.09726 1.10242 1.11136 1.11278 1.12084 1.12680 1.13332 1.13979 1.15060 1.15790 1.16981 1.18327 1.20271 1.21255 1.23472 1.24955 1.25996 1.29213 1.31281 1.31812 1.36027 1.36737 1.37532 1.41724 1.48631 1.48934 1.52077 1.70909 1.82318 22.31859 22.41776 22.48942 22.54069 22.54834 22.56309 22.57373 22.58688 22.59808 22.62832 22.63074 22.64327 22.64674 22.65434 22.68722 22.71298 22.72422 22.81002 31.48379 31.53630 41.56213 41.56839</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.310127 -0.270017 -0.088812 -0.338287 -0.340030 -0.222317 -0.386023 -0.382413 -0.316859 0.386015 0.170332 -0.700411 -0.690729 -0.376630 -0.683988 -0.695677 -0.484353 0.459461 -0.445143 -0.476687 0.180437 -0.813971 0.200407 0.219890 0.249649 0.243298 0.232284 0.219116 0.210779 0.187326 0.224093 0.227901 0.212204 0.204147 0.213162 0.215142 0.213362 0.229240 0.336558 0.214973 0.221737 0.221285 0.213296 0.211796 0.227051 0.254929 0.258963 0.246345 0.230147 0.231438 0.232327 0.223382</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.310127 -0.270017 -0.088812 -0.001729 0.080267 0.027332 0.089559 0.047483 0.094560 0.386015 0.170332 -0.056158 -0.049063 -0.147390 -0.025994 -0.043533 -0.229424 0.459461 0.060165 -0.246540 0.180437 -0.126825</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">1.56946288e-01 -7.35958407e-01 -5.95385281e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44084358e+02 -6.68971558e+00 2.31861828e+02 -1.62791711e+01 -1.66449784e+00 1.79479013e+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">-31.2586 -7.9334 -4.5972 -1.6285 -0.0007 0.0001 0.0006 11.2711 16.2519</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">-31.0127 11.0277 16.1222 18.5127 23.6952 32.3288 41.9191 46.4675 61.7320 81.9966 97.8662 102.1822 135.8103 156.3048 164.2152 201.7186 205.5268 212.9250 218.3308 231.6214 245.1773 262.9869 277.3953 281.0345 281.6163 297.2059 331.6181 375.9281 382.3932 392.2157 402.2890 443.3553 481.0824 484.2913 501.6674 511.6385 523.3092 570.5782 586.9923 594.8841 651.1979 665.2749 693.0091 716.7601 745.1580 747.8892 764.4028 766.6286 800.8321 823.4200 863.6697 866.4656 880.5950 896.7910 907.9225 918.0745 950.3448 953.4354 974.5358 991.0983 996.4908 1019.0812 1021.3357 1046.9188 1050.8238 1056.6707 1066.3770 1074.2005 1084.7346 1088.5214 1090.9016 1115.9280 1117.3184 1151.3076 1166.3964 1178.3353 1204.9965 1214.5577 1223.2195 1237.3507 1249.5768 1259.1560 1281.9739 1282.2908 1302.9243 1319.0043 1322.7035 1324.2406 1330.3418 1336.9049 1340.9168 1368.5782 1373.9220 1374.3595 1378.6087 1385.6034 1386.4875 1394.5003 1398.1109 1405.3910 1445.8588 1449.9198 1457.3161 1464.9018 1465.0529 1467.3443 1469.5282 1472.4458 1475.2741 1477.8300 1480.2698 1481.3659 1483.3278 1489.0146 1495.4681 1500.6029 1506.1449 1586.0106 1618.4389 1620.0915 2872.1830 2908.6519 2970.6987 2976.3536 2976.7884 2977.7440 2982.4547 2988.6757 3018.0636 3022.1480 3024.7921 3027.9023 3028.0532 3037.6310 3054.4933 3064.8943 3071.1545 3071.9422 3075.2676 3076.4426 3081.8046 3081.9603 3085.7536 3086.0340 3088.2553 3093.0414 3119.9797 3138.8576 3145.2479 3525.0566</array>
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               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="52">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">306.23073</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.00283 9.7E-4 0.00284 0.99994 -0.0106 -9.4E-4 0.0106 0.99994</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02032 0.00516 0.00465</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.42342 0.10749 0.09680</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1181103.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="149">15.87 23.20 26.64 34.09 46.51 60.31 66.86 88.82 117.97 140.81 147.02 195.40 224.89 236.27 290.23 295.71 306.35 314.13 333.25 352.76 378.38 399.11 404.35 405.18 427.61 477.12 540.88 550.18 564.31 578.80 637.89 692.17 696.79 721.79 736.13 752.92 820.93 844.55 855.90 936.93 957.18 997.08 1031.26 1072.11 1076.04 1099.80 1103.01 1152.22 1184.72 1242.63 1246.65 1266.98 1290.28 1306.30 1320.90 1367.33 1371.78 1402.14 1425.97 1433.73 1466.23 1469.47 1506.28 1511.90 1520.31 1534.28 1545.53 1560.69 1566.14 1569.56 1605.57 1607.57 1656.47 1678.18 1695.36 1733.72 1747.48 1759.94 1780.27 1797.86 1811.64 1844.47 1844.93 1874.62 1897.75 1903.07 1905.28 1914.06 1923.51 1929.28 1969.08 1976.76 1977.39 1983.51 1993.57 1994.84 2006.37 2011.57 2022.04 2080.27 2086.11 2096.75 2107.66 2107.88 2111.18 2114.32 2118.52 2122.59 2126.27 2129.78 2131.35 2134.18 2142.36 2151.64 2159.03 2167.00 2281.91 2328.57 2330.95 4132.43 4184.90 4274.17 4282.30 4282.93 4284.30 4291.08 4300.03 4342.31 4348.19 4352.00 4356.47 4356.69 4370.47 4394.73 4409.69 4418.70 4419.83 4424.62 4426.31 4434.02 4434.25 4439.71 4440.11 4443.30 4450.19 4488.95 4516.11 4525.30 5071.76</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.449859</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.475130</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.476074</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.389709</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-962.128465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-962.103193</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-962.102249</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-962.188615</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">298.149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">93.293</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">181.772</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.054</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.544</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">296.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">87.331</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">103.174</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.817</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.062</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.788</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.298</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.166</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.962</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.401</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.843</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.412</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.918</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.862</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.594</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.501</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.083</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.813</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.973</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.866</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.765</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.741</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.642</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.527</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.524</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.433</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.252</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.521</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.056</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.487</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.954</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.376</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.816</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.837</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.292</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.707</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.285</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.246</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.654</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.867</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.224</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.630</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.198</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.602</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.095</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.060</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.473</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.043</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.464420e+28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">27.666911</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">63.705416</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.168629e+13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">12.226931</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">28.153549</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.210634e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.323528</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.165632</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.130753e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.116451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.386235</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3989 -1.8706 -1.5133</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4390</scalar>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
