<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.10213"
                        y3="-1.59401"
                        z3="1.19152"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.88793"
                        y3="-4.33183"
                        z3="1.54246"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.62073"
                        y3="-2.13266"
                        z3="1.36303"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5337"
                        y3="0.05392"
                        z3="-2.97852"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.5965"
                        y3="1.95916"
                        z3="-2.24637"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.56997"
                        y3="-1.66095"
                        z3="-0.59536"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.08055"
                        y3="0.79237"
                        z3="0.22989"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.77771"
                        y3="6.13494"
                        z3="1.56922"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.97494"
                        y3="-3.04275"
                        z3="-0.27334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.72575"
                        y3="-3.50241"
                        z3="-1.55747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.27539"
                        y3="-1.11752"
                        z3="-1.78892"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.35248"
                        y3="-2.18852"
                        z3="-2.09076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.31681"
                        y3="0.47078"
                        z3="-0.12835"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64973"
                        y3="-1.00956"
                        z3="0.19767"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.28936"
                        y3="1.39254"
                        z3="0.6597"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11722"
                        y3="0.14717"
                        z3="-0.61811"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.17594"
                        y3="2.87328"
                        z3="0.23978"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90065"
                        y3="-3.06473"
                        z3="0.95039"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.50046"
                        y3="0.29305"
                        z3="0.05617"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03672"
                        y3="3.80534"
                        z3="1.11989"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.63926"
                        y3="-0.42585"
                        z3="-0.7156"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.13389"
                        y3="0.85006"
                        z3="-1.98201"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.9395"
                        y3="5.28542"
                        z3="0.69752"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.98611"
                        y3="-0.2478"
                        z3="-0.02895"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.49704"
                        y3="-1.23581"
                        z3="0.8510"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.74162"
                        y3="0.93718"
                        z3="-0.22799"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.73017"
                        y3="-1.04671"
                        z3="1.51665"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.97473"
                        y3="1.13024"
                        z3="0.43351"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.47367"
                        y3="0.13797"
                        z3="1.30993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.0981"
                        y3="-3.66745"
                        z3="-0.03905"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.46816"
                        y3="-4.28992"
                        z3="-1.35046"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.98777"
                        y3="-3.90395"
                        z3="-2.27477"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.56552"
                        y3="-1.00373"
                        z3="-2.63196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72476"
                        y3="-0.1328"
                        z3="-1.5723"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.59617"
                        y3="-2.23867"
                        z3="-3.16485"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.27762"
                        y3="-1.95644"
                        z3="-1.5349"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.44817"
                        y3="0.65834"
                        z3="-1.21036"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.06805"
                        y3="1.28626"
                        z3="1.74093"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3297"
                        y3="1.03485"
                        z3="0.52281"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.24101"
                        y3="0.53578"
                        z3="1.21696"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.9078"
                        y3="-0.93225"
                        z3="-0.79761"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.1118"
                        y3="3.1724"
                        z3="0.29258"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.48153"
                        y3="2.97883"
                        z3="-0.8235"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.43437"
                        y3="-0.12927"
                        z3="1.07806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.73181"
                        y3="1.36935"
                        z3="0.1529"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.09989"
                        y3="3.48269"
                        z3="1.07756"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.72639"
                        y3="3.72682"
                        z3="2.17972"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.69074"
                        y3="-0.01604"
                        z3="-1.74329"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.39507"
                        y3="-1.50234"
                        z3="-0.80406"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.8891"
                        y3="5.61878"
                        z3="0.8033"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.19189"
                        y3="5.36347"
                        z3="-0.3903"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.49801"
                        y3="-4.3368"
                        z3="2.32912"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.77289"
                        y3="5.88831"
                        z3="1.55043"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.63217"
                        y3="7.14207"
                        z3="1.44981"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.92657"
                        y3="-2.15925"
                        z3="1.01301"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.35969"
                        y3="1.70951"
                        z3="-0.90782"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.58463"
                        y3="0.53843"
                        z3="-3.84879"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.11085"
                        y3="-1.82202"
                        z3="2.19154"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.54666"
                        y3="2.05006"
                        z3="0.2654"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-8.43075"
                        y3="0.28542"
                        z3="1.8230"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 21 H 31 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2417999999997</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/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/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-2888.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=000003937.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000003937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 18 52 18 22 57 22 9 11 14 13 16 40 23 53 54 10 18 30 12 31 32 12 33 34 35 36 14 15 37 17 38 39 19 22 41 20 42 43 21 44 45 23 46 47 24 48 49 50 51 25 26 27 55 28 56 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2764 1.3987 0.9955 1.248 1.4096 0.9974 1.2304 1.4755 1.4891 1.3784 1.478 1.4866 1.0324 1.4779 1.0255 1.0246 1.5569 1.5346 1.1018 1.5503 1.1019 1.1047 1.5486 1.108 1.1039 1.1025 1.104 1.5519 1.5545 1.106 1.5433 1.1088 1.1086 1.5457 1.5345 1.1141 1.5441 1.1066 1.1113 1.5522 1.1077 1.1051 1.5422 1.1119 1.1071 1.5222 1.1076 1.1074 1.1071 1.1194 1.4183 1.4194 1.414 1.0975 1.4126 1.0975 1.4139 1.0961 1.4148 1.0961 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">18 22 9 9 11 13 13 16 23 23 53 6 6 6 10 10 18 9 9 9 12 12 31 6 6 6 12 12 33 10 10 10 11 11 35 7 7 7 14 14 15 1 1 6 13 13 13 17 17 38 7 7 7 19 19 22 15 15 15 20 20 42 2 2 3 16 16 16 21 21 44 17 17 17 23 23 46 19 19 19 24 24 48 4 4 5 8 8 8 20 20 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">52 57 11 14 14 16 40 40 53 54 54 10 18 30 18 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 15 37 15 37 37 6 13 13 17 38 39 38 39 39 19 22 41 22 41 41 20 42 43 42 43 43 3 9 9 21 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 5 16 16 20 50 51 50 51 51 25 26 26 27 55 55 28 56 56 29 58 58 29 59 59 28 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="110">109.4786 108.7074 112.7476 120.0149 127.2233 115.2522 108.9418 109.215 113.6639 114.5658 111.8467 103.2286 110.6724 111.0363 111.2591 113.0639 107.6005 103.206 112.3933 108.706 113.4496 110.7782 108.1977 103.4919 110.1106 111.1677 111.6129 111.8421 108.5735 103.7629 112.7012 110.1052 112.0281 109.8355 108.3518 111.0663 109.8535 108.2117 108.9593 109.9865 108.7294 121.198 120.5508 118.2367 112.6441 108.2185 109.4629 110.0373 110.1783 106.0694 109.5263 108.4083 112.415 109.5592 109.2651 107.6161 112.5259 108.4832 109.344 110.2244 109.555 106.5222 122.8116 110.1852 126.9427 113.3247 108.2429 108.5077 109.0202 109.9382 107.6411 112.8339 109.6446 110.2769 109.1684 108.2141 106.4928 111.7579 108.9101 109.1576 109.5203 110.1718 107.2064 121.1499 111.4084 127.4413 110.7551 107.9798 113.9042 108.8216 108.5926 106.6045 121.1397 120.3546 118.4793 120.8681 119.3728 119.7589 120.8698 119.2837 119.8462 120.121 119.8751 120.0036 120.1381 119.8914 119.9704 119.5236 120.2349 120.2414</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="167">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">52 52 57 57 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 16 16 16 40 40 40 13 13 13 40 40 40 53 53 53 54 54 54 6 6 6 18 18 18 30 30 30 6 6 10 10 30 30 9 9 9 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 15 15 37 37 7 7 7 14 14 14 37 37 37 13 13 13 38 38 38 39 39 39 7 7 7 22 22 22 41 41 41 7 7 19 19 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 48 48 49 49 21 21 26 26 21 21 25 25 24 24 55 55 24 24 56 56 25 25 58 58 26 26 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">18 18 22 22 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">3 9 5 16 10 18 30 10 18 30 12 33 34 12 33 34 1 13 1 13 14 15 37 14 15 37 19 22 41 19 22 41 20 50 51 20 50 51 12 31 32 12 31 32 12 31 32 2 3 2 3 2 3 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 1 6 1 6 1 6 17 38 39 17 38 39 17 38 39 20 42 43 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 4 5 4 5 4 5 23 46 47 23 46 47 23 46 47 24 48 49 24 48 49 24 48 49 8 50 51 8 50 51 8 50 51 25 26 25 26 25 26 27 55 27 55 28 56 28 56 29 58 29 58 29 59 29 59 28 60 28 60 27 60 27 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">2.1079 179.4575 -1.0443 178.7386 -14.2131 104.9173 -135.6515 167.0592 -73.8104 45.6208 -8.7896 110.632 -129.0014 169.8268 -70.7516 49.615 -2.2127 176.4069 179.2609 -2.1196 -69.3308 170.0552 51.488 53.803 -66.811 174.6219 166.7578 -73.7441 45.092 43.7692 163.2672 -77.8966 59.9254 178.9846 -62.8211 -169.7561 -50.6969 67.4974 31.2661 153.8665 -86.39 -87.4576 35.1428 154.8863 151.3239 -86.0757 33.6678 158.4016 -24.3856 -87.441 89.7718 36.9216 -145.8656 -37.0508 -158.4529 80.4447 -158.9432 79.6547 -41.4476 79.1409 -42.2612 -163.3636 28.2489 150.1007 -89.4342 -90.1357 31.7161 152.1812 148.0001 -90.1481 30.317 -32.5446 148.8266 88.5962 -90.0326 -152.3114 29.0598 -66.7218 55.1587 170.3337 171.3993 -66.7203 48.4548 51.5257 173.4061 -71.4188 174.1994 51.9746 -63.8198 53.354 -68.8708 175.3348 -63.2571 174.5182 58.7238 -176.5509 -55.4992 61.0413 64.6611 -174.2873 -57.7468 -53.0101 68.0416 -175.418 105.5079 -74.7261 -135.0146 44.7513 -16.3172 163.4487 179.4321 57.5223 -59.4291 -59.3322 178.7579 61.8065 57.5708 -64.339 178.7096 -179.4274 -58.2945 58.4514 59.96 -178.9071 -62.1612 -57.8175 63.3154 -179.9387 179.9271 61.3772 -54.293 -57.895 -176.4449 67.8849 57.6232 -60.9267 -176.5969 -96.2657 81.8405 142.956 -38.9378 25.2715 -156.6223 178.1009 -2.0671 -0.0399 179.7921 -178.1842 1.9765 -0.0283 -179.8676 0.0523 179.8651 -179.7791 0.0337 0.0843 -179.7913 179.9228 0.0472 0.004 179.8537 -179.8086 0.0412 -0.0715 -179.9213 179.804 -0.0458</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">348</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27966 NPrTT= 141417 LenC2= 21518 LenP2D= 63156.</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= 352 RedAO= T EigKep= 1.13D-03 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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 19 out of a maximum of 348</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="174">0.00054 0.00202 0.00222 0.00230 0.00231 0.00261 0.00279 0.00297 0.00337 0.00378 0.00491 0.00522 0.00553 0.00661 0.00778 0.00929 0.01291 0.01555 0.01708 0.01835 0.01871 0.01891 0.01896 0.01902 0.01905 0.01909 0.01924 0.02001 0.02236 0.02540 0.02831 0.02912 0.03234 0.03405 0.03440 0.03535 0.03631 0.03709 0.04108 0.04185 0.04229 0.04502 0.04722 0.04728 0.04743 0.04760 0.04768 0.04873 0.04976 0.05105 0.05185 0.05285 0.05402 0.05419 0.05498 0.05787 0.06036 0.06203 0.06381 0.06737 0.06801 0.06865 0.06904 0.08154 0.08243 0.08316 0.08345 0.08422 0.09003 0.09131 0.09255 0.10615 0.11813 0.12143 0.12191 0.12215 0.12260 0.12646 0.12707 0.13616 0.15686 0.15995 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16135 0.16533 0.17303 0.18334 0.18716 0.19183 0.21232 0.21601 0.21892 0.21907 0.21923 0.21995 0.22006 0.22026 0.22667 0.23462 0.24143 0.24437 0.24738 0.24985 0.25010 0.25073 0.25234 0.25638 0.25661 0.26678 0.26759 0.27228 0.27499 0.27633 0.27782 0.28159 0.28233 0.28271 0.28327 0.29023 0.29906 0.30193 0.31620 0.32262 0.32405 0.32451 0.32478 0.32749 0.32809 0.32816 0.32855 0.32892 0.32908 0.32910 0.32984 0.33004 0.33153 0.33168 0.33228 0.33250 0.33288 0.33404 0.33472 0.33485 0.33891 0.33956 0.33964 0.34113 0.34119 0.34140 0.34533 0.34759 0.34814 0.39574 0.39689 0.42375 0.42505 0.43015 0.43332 0.43478 0.43518 0.43616 0.44833 0.45847 0.48350 0.48487 0.49349 0.73815 0.83869 0.84136</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88400291D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099125 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="338">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167</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">0.000023 0.000005 0.007307 0.000991</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">-4.975312e-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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">14 18 52 18 22 57 22 9 11 14 13 16 40 23 53 54 10 18 30 12 31 32 12 33 34 35 36 14 15 37 17 38 39 19 22 41 20 42 43 21 44 45 23 46 47 24 48 49 50 51 25 26 27 55 28 56 29 58 29 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.2759 1.3986 0.9955 1.2483 1.4107 0.9966 1.2481 1.4748 1.4896 1.3802 1.4742 1.4893 1.0306 1.4775 1.0254 1.0245 1.5565 1.5349 1.1018 1.5506 1.102 1.1048 1.5496 1.1076 1.1039 1.1025 1.104 1.5527 1.5548 1.1045 1.5434 1.109 1.1086 1.5414 1.5352 1.1147 1.5442 1.1069 1.1111 1.5527 1.1074 1.1057 1.5423 1.1118 1.107 1.5221 1.106 1.1079 1.1073 1.1196 1.4185 1.4194 1.4136 1.0975 1.4129 1.0973 1.4141 1.0962 1.4147 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">18 22 9 9 11 13 13 16 23 23 53 6 6 6 10 10 18 9 9 9 12 12 31 6 6 6 12 12 33 10 10 10 11 11 35 7 7 7 14 14 15 1 1 6 13 13 13 17 17 38 7 7 7 19 19 22 15 15 15 20 20 42 2 2 3 16 16 16 21 21 44 17 17 17 23 23 46 19 19 19 24 24 48 4 4 5 8 8 8 20 20 50 21 21 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">52 57 11 14 14 16 40 40 53 54 54 10 18 30 18 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 14 15 37 15 37 37 6 13 13 17 38 39 38 39 39 19 22 41 22 41 41 20 42 43 42 43 43 3 9 9 21 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 5 16 16 20 50 51 50 51 51 25 26 26 27 55 55 28 56 56 29 58 58 29 59 59 28 60 60</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="166">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">52 52 57 57 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 16 16 16 40 40 40 13 13 13 40 40 40 53 53 53 54 54 54 6 6 6 18 18 18 30 30 30 6 6 10 10 30 30 9 9 9 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 15 15 37 37 7 7 7 14 14 14 37 37 37 13 13 13 38 38 38 39 39 39 7 7 7 22 22 22 41 41 41 7 7 19 19 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 48 48 49 49 21 21 26 26 21 21 25 25 24 24 55 55 24 24 56 56 25 25 58 58 26 26 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="1.102132"
                                 y3="-1.594011"
                                 z3="1.19152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.887933"
                                 y3="-4.33183"
                                 z3="1.54246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.620734"
                                 y3="-2.132661"
                                 z3="1.363027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.533703"
                                 y3="0.053917"
                                 z3="-2.978517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.596498"
                                 y3="1.959161"
                                 z3="-2.246372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.569968"
                                 y3="-1.660949"
                                 z3="-0.595363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.080554"
                                 y3="0.792371"
                                 z3="0.229893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.777709"
                                 y3="6.134939"
                                 z3="1.569215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.97494"
                                 y3="-3.042746"
                                 z3="-0.273335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.725748"
                                 y3="-3.502408"
                                 z3="-1.557467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.275391"
                                 y3="-1.117515"
                                 z3="-1.788919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.352475"
                                 y3="-2.188523"
                                 z3="-2.090755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.316813"
                                 y3="0.470783"
                                 z3="-0.128349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.649731"
                                 y3="-1.009559"
                                 z3="0.197667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.289363"
                                 y3="1.392538"
                                 z3="0.659697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.117223"
                                 y3="0.147171"
                                 z3="-0.618105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.175941"
                                 y3="2.873282"
                                 z3="0.23978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.900649"
                                 y3="-3.064729"
                                 z3="0.950394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.500464"
                                 y3="0.29305"
                                 z3="0.056168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.03672"
                                 y3="3.805344"
                                 z3="1.119886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.639257"
                                 y3="-0.425845"
                                 z3="-0.715603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.133891"
                                 y3="0.850059"
                                 z3="-1.98201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.939502"
                                 y3="5.285416"
                                 z3="0.697524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.986111"
                                 y3="-0.247802"
                                 z3="-0.028951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.497039"
                                 y3="-1.235812"
                                 z3="0.851004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.741618"
                                 y3="0.93718"
                                 z3="-0.227991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.73017"
                                 y3="-1.046709"
                                 z3="1.516645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.974731"
                                 y3="1.13024"
                                 z3="0.433505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.473673"
                                 y3="0.137972"
                                 z3="1.309931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.098105"
                                 y3="-3.667448"
                                 z3="-0.039054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.468158"
                                 y3="-4.289919"
                                 z3="-1.350459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.987766"
                                 y3="-3.90395"
                                 z3="-2.274773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.565523"
                                 y3="-1.003728"
                                 z3="-2.631956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.724762"
                                 y3="-0.132795"
                                 z3="-1.572298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.596174"
                                 y3="-2.238665"
                                 z3="-3.164845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.277624"
                                 y3="-1.956436"
                                 z3="-1.534895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.448167"
                                 y3="0.658336"
                                 z3="-1.210358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.068049"
                                 y3="1.286261"
                                 z3="1.74093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.329699"
                                 y3="1.034849"
                                 z3="0.522811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.241014"
                                 y3="0.535776"
                                 z3="1.216963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.907795"
                                 y3="-0.932245"
                                 z3="-0.79761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.111796"
                                 y3="3.172405"
                                 z3="0.292582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.481526"
                                 y3="2.978834"
                                 z3="-0.823497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.434365"
                                 y3="-0.129268"
                                 z3="1.07806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.731811"
                                 y3="1.369351"
                                 z3="0.152904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.099892"
                                 y3="3.482694"
                                 z3="1.077557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.726385"
                                 y3="3.726817"
                                 z3="2.179721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.690738"
                                 y3="-0.016038"
                                 z3="-1.743288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.395068"
                                 y3="-1.502342"
                                 z3="-0.804061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.889101"
                                 y3="5.618779"
                                 z3="0.8033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.191893"
                                 y3="5.363474"
                                 z3="-0.390302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.498012"
                                 y3="-4.336804"
                                 z3="2.329116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.772894"
                                 y3="5.888314"
                                 z3="1.550427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.632173"
                                 y3="7.14207"
                                 z3="1.449811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.926566"
                                 y3="-2.15925"
                                 z3="1.013012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.359688"
                                 y3="1.709508"
                                 z3="-0.907819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.584625"
                                 y3="0.538434"
                                 z3="-3.848794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.110846"
                                 y3="-1.822017"
                                 z3="2.191535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.546655"
                                 y3="2.050056"
                                 z3="0.265397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.430748"
                                 y3="0.285424"
                                 z3="1.823004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2417999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1589272 0.0779100 0.0611827</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-14.03868 -13.98717 -13.96100 -10.04359 -10.03714 -9.99256 -9.96499 -9.94938 -9.94409 -9.93665 -9.92581 -9.91963 -9.90935 -9.90824 -9.90067 -9.90030 -9.89945 -9.89936 -9.89927 -9.89844 -9.89718 -9.89327 -9.88064 -9.87876 -1.02575 -1.02476 -0.94953 -0.94555 -0.94332 -0.87268 -0.83596 -0.78581 -0.77216 -0.74347 -0.72956 -0.70888 -0.70588 -0.68255 -0.66704 -0.65245 -0.62939 -0.61934 -0.60467 -0.58218 -0.56884 -0.55450 -0.53942 -0.53026 -0.52529 -0.51382 -0.51041 -0.50125 -0.48327 -0.46573 -0.45540 -0.44985 -0.43606 -0.43319 -0.43140 -0.41815 -0.41541 -0.41499 -0.41059 -0.40397 -0.40313 -0.40076 -0.39810 -0.38818 -0.38222 -0.37808 -0.37743 -0.36879 -0.36614 -0.36128 -0.35675 -0.35438 -0.35049 -0.34044 -0.33850 -0.33362 -0.33009 -0.32790 -0.32041 -0.31799 -0.31451 -0.31006 -0.30445 -0.30149 -0.29700 -0.28849 -0.28646 -0.28400 -0.28313 -0.28097 -0.27634 -0.27024 -0.24126 -0.24009 -0.21939 -0.21294 -0.21192 -0.20579 -0.18003 -0.16296</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.06004 -0.05768 -0.03191 -0.03003 -0.02782 0.02846 0.03051 0.06190 0.07188 0.07379 0.07590 0.08423 0.09049 0.09184 0.09706 0.09848 0.10184 0.10681 0.11415 0.11467 0.11923 0.12385 0.12753 0.13048 0.13433 0.13443 0.13966 0.14195 0.14318 0.14671 0.14797 0.15341 0.15711 0.16087 0.16290 0.16437 0.16837 0.17169 0.17860 0.17921 0.18611 0.18939 0.19384 0.19585 0.19888 0.20048 0.20743 0.21082 0.21565 0.21801 0.22185 0.22585 0.22826 0.22949 0.23338 0.24308 0.25053 0.25367 0.25508 0.25928 0.26530 0.26901 0.27368 0.27855 0.28659 0.29111 0.29328 0.29522 0.30513 0.30812 0.31634 0.31665 0.32814 0.33031 0.33471 0.33764 0.34037 0.34383 0.34482 0.35165 0.35914 0.36525 0.36647 0.37098 0.37734 0.37853 0.38223 0.39115 0.39960 0.40088 0.40507 0.40865 0.41194 0.41327 0.41543 0.42143 0.42367 0.43287 0.43824 0.44128 0.44268 0.44929 0.45821 0.46299 0.46492 0.46877 0.47393 0.48358 0.48762 0.49105 0.50268 0.50428 0.50900 0.51301 0.51554 0.52137 0.52985 0.54108 0.55006 0.55684 0.56528 0.56990 0.58577 0.59668 0.60897 0.61483 0.61918 0.62171 0.62938 0.63652 0.64254 0.66000 0.66714 0.68095 0.69384 0.70361 0.71413 0.72078 0.73753 0.74353 0.75356 0.76284 0.77439 0.79144 0.80335 0.81606 0.81862 0.82766 0.83073 0.84588 0.85528 0.86492 0.86898 0.88191 0.88953 0.90554 0.91724 0.92020 0.92692 0.93192 0.94753 0.95069 0.95231 0.95424 0.96500 0.97100 0.98018 0.98487 0.99001 1.00035 1.00642 1.02332 1.02786 1.03966 1.04204 1.04643 1.06698 1.07752 1.08590 1.09705 1.11135 1.11217 1.11921 1.13506 1.14393 1.15640 1.16544 1.16962 1.18012 1.18262 1.19153 1.20734 1.22453 1.23070 1.23885 1.27474 1.27775 1.29631 1.30237 1.31462 1.33274 1.38256 1.40542 1.44025 1.44946 1.49920 1.53078 1.58169 1.58857 1.60653 1.66960 1.73545 1.76127 1.78238 22.33108 22.37905 22.42149 22.46533 22.50797 22.53806 22.55572 22.56011 22.58222 22.58675 22.60664 22.61170 22.64148 22.64527 22.66153 22.67284 22.68098 22.68679 22.69722 22.70820 22.78321 31.47850 31.53338 31.56281 41.44837 41.45574 41.53646 41.54829 41.59336</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  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">3.3175 -2.1622 -4.3737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.9336 -163.4289 -166.9106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1932 -15.8427 -2.9720</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8241 -0.6712 -4.1529 -4.1932 -15.8427 -2.9720</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.9528 -5.6038 -31.5327 79.9575 -15.0239 25.7164 5.9724 -63.6725 -0.7777 -12.4388</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14576.2981 -5846.7021 -1703.2237 22.4721 -289.8904 474.7050 -388.8432 163.9520 -411.3963 -3006.8984 -2784.0601 -1507.4719 -259.6980 38.0027 -76.3194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.807148"
                                 y3="-1.406351"
                                 z3="1.133591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.440011"
                                 y3="-4.289831"
                                 z3="1.748863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.311436"
                                 y3="-2.143534"
                                 z3="1.548158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.241406"
                                 y3="1.040209"
                                 z3="-2.971033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.157526"
                                 y3="2.164841"
                                 z3="-2.30982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.400259"
                                 y3="-1.613399"
                                 z3="-0.53254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.116891"
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                                 z3="0.039926">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="4.17406"
                                 y3="6.072405"
                                 z3="1.452895">
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                           </atom>
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                                 y3="-3.005334"
                                 z3="-0.146867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-3.553452"
                                 z3="-1.37439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="3.223507"
                                 y3="-1.145318"
                                 z3="-1.682335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.230002"
                                 y3="-2.30234"
                                 z3="-1.904656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.268799"
                                 y3="0.607259"
                                 z3="-0.212708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.466506"
                                 y3="-0.883322"
                                 z3="0.17464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.257408"
                                 y3="1.473853"
                                 z3="0.617314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.420949"
                                 z3="-0.812911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.319852"
                                 y3="2.940058"
                                 z3="0.13941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.558826"
                                 y3="-3.04441"
                                 z3="1.123605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.50719"
                                 y3="0.353135"
                                 z3="-0.053082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.21306"
                                 y3="3.81754"
                                 z3="1.043228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.621924"
                                 y3="-0.388567"
                                 z3="-0.839338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.292051"
                                 y3="1.299232"
                                 z3="-2.065932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.315207"
                                 y3="5.27601"
                                 z3="0.552231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.931571"
                                 y3="-0.426411"
                                 z3="-0.064577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.249623"
                                 y3="-1.519774"
                                 z3="0.781258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.845451"
                                 y3="0.656785"
                                 z3="-0.142796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.448491"
                                 y3="-1.533594"
                                 z3="1.530159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.045426"
                                 y3="0.647281"
                                 z3="0.60299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.351469"
                                 y3="-0.448836"
                                 z3="1.443343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.772424"
                                 y3="-3.564953"
                                 z3="0.060666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.156008"
                                 y3="-4.384015"
                                 z3="-1.106832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.758356"
                                 y3="-3.924298"
                                 z3="-2.121252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.583163"
                                 y3="-0.984375"
                                 z3="-2.571672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.736331"
                                 y3="-0.196698"
                                 z3="-1.446188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.521446"
                                 y3="-2.39849"
                                 z3="-2.963566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.142081"
                                 y3="-2.124517"
                                 z3="-1.308638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.478861"
                                 y3="0.74936"
                                 z3="-1.287649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.947285"
                                 y3="1.432928"
                                 z3="1.681307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.267779"
                                 y3="1.019509"
                                 z3="0.577193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.350916"
                                 y3="0.911258"
                                 z3="1.035001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.885436"
                                 y3="-0.607656"
                                 z3="-1.136535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.291124"
                                 y3="3.347476"
                                 z3="0.109725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.70259"
                                 y3="2.96978"
                                 z3="-0.903315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.32897"
                                 y3="-0.173176"
                                 z3="0.904844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.844008"
                                 y3="1.379999"
                                 z3="0.180825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.233188"
                                 y3="3.378732"
                                 z3="1.096407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.820795"
                                 y3="3.827462"
                                 z3="2.07833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.776609"
                                 y3="0.125071"
                                 z3="-1.806522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.28047"
                                 y3="-1.419457"
                                 z3="-1.058692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.303977"
                                 y3="5.727091"
                                 z3="0.557101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.657903"
                                 y3="5.269889"
                                 z3="-0.513603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.008309"
                                 y3="-4.307238"
                                 z3="2.566077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.133046"
                                 y3="5.717471"
                                 z3="1.528621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.152901"
                                 y3="7.082117"
                                 z3="1.280902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.554371"
                                 y3="-2.366087"
                                 z3="0.850998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.613229"
                                 y3="1.507925"
                                 z3="-0.795192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-0.321885"
                                 y3="1.666462"
                                 z3="-3.742042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.679138"
                                 y3="-2.388329"
                                 z3="2.176529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.741836"
                                 y3="1.490433"
                                 z3="0.527488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-8.282915"
                                 y3="-0.458375"
                                 z3="2.020754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2417999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1544148 0.0801967 0.0620747</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= 318 320 322 324 325 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 27966 NPrTT= 141417 LenC2= 21589 LenP2D= 63292.</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= 352 RedAO= T EigKep= 1.13D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 318 319 321 322 322 MxSgAt= 60 MxSgA2= 60.</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">-1356.82709845437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.65199192869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.175106525673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.22102410190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569032173208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.22744027911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006416177209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.41656633522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189126056105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49308937584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076523040626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49350976621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420390373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49421129440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000701528186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49425670051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045406113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424881866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007881849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424523982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003578842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424979575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004555927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424980727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424988882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424989382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424989403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424989414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49424989411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1357.49424989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350946148847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.692888008189e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.222352826745e+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=1952365286.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      396718 IEndB=      396718 NGot=  2818572288 MDV=   888200315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888200315 LenY=   888075970</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=  62128 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">1.30520898e+00 -8.50675898e-01 -1.72076243e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061441 0.000027088 -0.000041251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006071 -0.000038877 0.000017521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000089554 0.000131825 0.000073585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163746 -0.002736860 -0.001823180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009626007 0.021067436 -0.004254412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058383 0.000022918 0.000062664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265971 -0.000138111 -0.000247638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006026 -0.000000825 -0.000009664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023527 0.000003694 -0.000010823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007413 -0.000011223 0.000006631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040979 -0.000018168 -0.000039971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005352 -0.000004824 0.000002924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041399 -0.000084867 0.000073941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109781 -0.000059642 0.000000684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022261 -0.000020191 0.000039716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134599 -0.001139137 0.000356184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011940 -0.000007414 0.000021075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076423 -0.000084545 -0.000081249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320379 0.000111094 0.000089946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003559 0.000009483 -0.000011223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000013382 -0.000039571 0.000017069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007129453 -0.016962522 0.005427625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003682 0.000000742 0.000011687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014529 0.000026803 -0.000031108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008864 -0.000007799 -0.000037903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002098 -0.000002036 0.000042037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000632 0.000005438 -0.000005254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005356 0.000001441 0.000001497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001320 0.000010113 -0.000008512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001265 0.000010635 0.000023393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000971 -0.000007813 0.000005346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000613 0.000007146 0.000003208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002517 0.000023929 0.000017293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020210 -0.000008010 0.000019782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005556 -0.000007559 0.000001182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008583 0.000000771 -0.000001172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026483 -0.000016219 -0.000018540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003366 -0.000017977 -0.000006104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000008582 0.000027030 -0.000006957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019764 0.000123750 0.000012628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329782 -0.000062613 0.000061022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005765 0.000007285 0.000027601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001397 -0.000008053 -0.000013963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009243 0.000041677 -0.000029513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078852 0.000055411 0.000032350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005484 0.000001564 -0.000008438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005730 -0.000003497 -0.000003217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012387 -0.000062818 -0.000049243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002227 0.000024375 0.000057604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004757 0.000005919 -0.000006492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010223 -0.000004521 -0.000005873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003408 0.000000723 0.000001910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001093 0.000003714 -0.000006045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006173 0.000002247 0.000006303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000167 0.000006849 -0.000000809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002945 0.000005136 -0.000006660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107396 -0.000220790 0.000260267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000158 0.000003828 -0.000002248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004619 0.000002892 -0.000002898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000595 0.000003525 -0.000004313</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021067436</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002285496</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49562690212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49574055960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113657481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49569946530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041094299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49569723706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002228238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570055037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003313304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570059825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570072548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570073077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570073106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570073112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49570073124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</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">-1357.49570073</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350880250184e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.695806471339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.223898008566e+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=1952365286.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      396718 IEndB=      396718 NGot=  2818572288 MDV=   888200315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888200315 LenY=   888075970</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=  62128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="352">29.115981 29.116119 29.116956 29.116822 29.117513 22.045060 22.047760 22.050145 15.956999 15.957069 15.955579 15.957413 15.958621 15.957395 15.956668 15.957188 15.957353 15.960199 15.955658 15.955998 15.955891 15.956390 15.956764 15.954990 15.956532 15.956836 15.954928 15.957902 15.957688 2.509352 2.510033 2.504461 2.697507 2.860594 2.020719 1.779768 1.765827 1.472656 1.573564 1.468759 1.485537 1.496774 1.558800 1.603296 1.589024 1.663893 1.664346 1.646876 1.642726 1.575338 1.458253 1.427758 1.533872 1.714219 1.243308 1.374920 1.505734 1.211024 1.212310 1.254253 1.299707 1.353564 1.177433 1.572575 1.763805 1.812925 1.620691 1.353236 1.373547 1.475468 1.412172 1.347824 1.424623 1.476713 1.390515 1.505394 1.415826 1.236376 1.521137 1.220009 1.859061 1.648513 1.845455 1.595364 1.619198 1.377009 1.455145 1.570000 1.291924 1.251400 1.407423 1.161300 1.212100 1.187233 1.572768 1.552783 2.171782 1.327523 1.727152 1.989984 1.072010 2.402839 2.388137 1.131808 2.019615 1.215031 2.319752 1.852275 1.616082 2.312931 2.333759 1.480437 1.637473 1.807768 1.558311 1.536679 1.175772 1.226484 1.361003 1.146001 1.213445 1.306665 1.399385 1.343675 1.297635 1.448441 1.245409 1.616511 1.355043 1.673370 1.337988 1.378011 1.292866 1.357309 1.217396 1.565882 1.225407 1.349650 1.558117 1.255710 1.601170 1.430243 1.441464 1.257499 1.225836 1.469004 1.487154 1.281344 1.317842 1.378996 1.338101 1.560781 1.579989 1.519083 1.421905 1.403102 1.440965 1.517203 1.801594 1.671297 1.500867 1.426987 1.617733 1.323549 1.489361 1.336351 1.511996 1.741118 1.612140 1.736846 1.716479 1.279111 1.535303 1.795833 1.506033 1.653079 1.357189 1.482508 1.735917 1.278598 1.486678 1.622581 1.943919 1.434024 1.443927 1.653434 2.063548 1.987696 1.742768 1.807759 1.819192 1.732232 1.916794 1.730333 1.646998 1.845285 1.967829 1.704040 1.888163 1.657143 2.158532 1.822069 2.023639 2.080421 1.832558 2.000757 2.076859 1.974127 2.211543 2.206112 2.130533 2.416593 2.354010 2.476196 2.172199 2.598423 2.474715 2.411804 2.209108 2.328294 2.221849 2.053652 2.159604 2.201727 2.029531 2.533331 2.143077 2.147310 2.306718 2.036497 2.247009 2.369366 2.155873 2.513831 2.456711 2.131731 2.044083 2.019041 3.103686 2.227700 2.090327 1.860639 2.127568 2.395504 2.408586 2.502808 2.514646 2.421348 2.588921 2.363374 2.626125 2.362635 2.532003 2.851421 2.573213 2.627252 2.792507 2.638615 2.826944 2.655045 2.726653 2.891059 2.912379 2.713847 2.833969 2.767662 2.930749 2.883766 2.903604 2.876608 2.919757 3.254430 2.982781 2.947003 2.821620 2.764675 2.893330 2.692272 3.027492 2.976552 2.820652 2.862615 2.951676 2.681247 3.008791 2.723468 2.962996 2.719133 2.664859 2.807866 2.757358 2.752158 2.741936 2.788142 2.672777 2.580188 2.708733 2.687491 2.789776 2.849034 2.883578 2.859259 2.701682 2.819073 2.862553 2.890308 2.986692 2.952619 2.889338 2.768143 2.857891 3.031271 3.006344 2.947329 3.205789 3.364247 3.809830 4.351588 4.406226 4.536326 5.154220 5.033432 5.283154 57.408641 57.408352 57.403754 57.406226 57.408347 57.411242 57.411307 57.406292 57.406134 57.405411 57.393272 57.406712 57.397800 57.372959 57.397279 57.385809 57.388730 57.387293 57.389141 57.380101 57.381572 80.073688 80.073036 80.070295 105.854199 105.853402 105.840897 105.840562 105.840826</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.350880250184D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25471.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T07:55:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
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                            size="352">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                             dictRef="g:totaloccup"
                             rows="352">1.13251 0.85919 0.96920 0.86863 1.11320 1.22268 1.04199 0.38746 0.39587 0.29281 1.13237 0.85936 0.95486 0.88908 1.21198 1.12546 1.10710 0.44322 0.35915 0.32877 1.13254 0.85914 0.97822 0.85110 1.06330 1.13724 1.17315 0.31934 0.32074 0.39196 1.13239 0.85933 0.95521 0.89162 1.23050 1.20279 1.00414 0.48941 0.43978 0.22296 1.13251 0.85915 0.97828 0.83781 1.04330 1.06172 1.28244 0.34905 0.23050 0.42493 1.15922 0.83098 0.82217 0.69956 1.08384 0.96282 1.03092 0.25993 0.11481 0.18974 1.15939 0.83085 0.82968 0.83443 0.88600 1.21320 0.93579 0.08557 0.44074 0.14024 1.15931 0.83121 0.83228 0.76592 0.95608 0.94217 1.17612 0.19755 0.18482 0.52563 1.17433 0.81408 0.73580 0.59765 0.91794 0.81365 0.87787 0.13455 0.03927 0.02897 1.17429 0.81419 0.72451 0.65825 0.90684 0.89949 0.85316 0.18252 0.13811 0.12576 1.17433 0.81426 0.73453 0.63360 0.88037 0.92402 0.82550 0.13748 0.14229 0.10512 1.17428 0.81423 0.72349 0.64133 0.89999 0.83346 0.93215 0.14543 0.06424 0.24435 1.17433 0.81393 0.72390 0.64617 0.81158 0.86282 0.93128 -0.01382 0.05754 0.16396 1.17454 0.81390 0.78573 0.29456 0.77988 0.90063 0.80065 0.11789 0.08080 0.08112 1.17430 0.81409 0.72397 0.64443 0.89270 0.86160 0.90020 0.19724 0.06621 0.18203 1.17433 0.81402 0.73202 0.58703 0.86567 0.91451 0.82656 -0.01154 0.13415 0.04607 1.17428 0.81423 0.72263 0.61945 0.92194 0.85120 0.88706 0.15848 0.05896 0.13512 1.17471 0.81388 0.81420 0.23451 0.79924 0.78146 0.83215 0.15716 0.06615 0.13771 1.17430 0.81414 0.72321 0.66874 0.83580 0.93296 0.89022 0.06994 0.19918 0.17941 1.17431 0.81421 0.72570 0.60737 0.89419 0.85802 0.90240 0.17268 0.03399 0.17591 1.17425 0.81415 0.71933 0.70783 0.86130 0.91830 0.89963 0.07847 0.20962 0.18152 1.17471 0.81379 0.81369 0.25895 0.72079 0.82334 0.87270 0.17699 0.09391 0.10433 1.17436 0.81429 0.73089 0.61723 0.88688 0.85193 0.87450 0.18096 0.10179 0.16593 1.17443 0.81396 0.75664 0.40049 0.87030 0.88595 0.81529 -0.07786 -0.16766 0.02906 1.17440 0.81405 0.75179 0.55303 0.88625 0.89908 0.82462 0.14087 0.20616 0.17146 1.17439 0.81404 0.75156 0.55472 0.88343 0.89293 0.83529 0.09771 0.16227 0.23456 1.17442 0.81415 0.75560 0.51923 0.87912 0.89484 0.82801 0.05932 0.09716 0.20505 1.17442 0.81415 0.75545 0.52221 0.88405 0.89949 0.81886 0.08855 0.14247 0.13204 1.17442 0.81418 0.75455 0.53343 0.89564 0.88081 0.82646 0.16463 0.02772 0.17162 0.50852 0.18116 0.51242 0.23922 0.51303 0.24732 0.51359 0.24705 0.51576 0.24169 0.51324 0.25265 0.51273 0.24120 0.51890 0.24615 0.51114 0.26549 0.51341 0.27269 0.49745 0.22649 0.51172 0.25643 0.51001 0.25281 0.51384 0.31518 0.51200 0.26432 0.50963 0.23340 0.51377 0.30863 0.51179 0.26588 0.51353 0.26575 0.51308 0.27999 0.51626 0.27116 0.51480 0.30948 0.47227 0.14792 0.50332 0.23941 0.50377 0.22477 0.51631 0.25060 0.51545 0.24409 0.47396 0.15582 0.51634 0.26090 0.51631 0.26048 0.51610 0.25756</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">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000001034 -0.000001103 0.000005895</array>
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                  </atom>
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                        y3="-4.28983093"
                        z3="1.74886267"/>
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                        y3="-2.14353395"
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                        z3="-2.97103331"/>
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                        x3="-2.15752642"
                        y3="2.16484088"
                        z3="-2.30981952"/>
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                        z3="0.03992603"/>
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                        y3="6.07240493"
                        z3="1.45289541"/>
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                        x3="2.69850855"
                        y3="-3.00533405"
                        z3="-0.14686696"/>
                  <atom elementType="C"
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                        x3="3.48305127"
                        y3="-3.55345151"
                        z3="-1.37438994"/>
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                        y3="-1.14531844"
                        z3="-1.68233531"/>
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                        y3="-2.30233957"
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                        y3="-0.88332244"
                        z3="0.17464045"/>
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                        x3="2.2574081"
                        y3="1.47385342"
                        z3="0.61731399"/>
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                        id="a16"
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                        z3="-0.81291088"/>
                  <atom elementType="C"
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                        y3="2.94005807"
                        z3="0.13940977"/>
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                        y3="-3.04440979"
                        z3="1.12360495"/>
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                        z3="-0.05308221"/>
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                        z3="-0.83933771"/>
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                        z3="-2.06593174"/>
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                        z3="0.55223076"/>
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                        x3="-4.93157078"
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                        z3="-0.06457696"/>
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                        x3="-5.24962303"
                        y3="-1.5197743"
                        z3="0.78125845"/>
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                        x3="-5.84545089"
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                        z3="-0.14279623"/>
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                        x3="-6.44849116"
                        y3="-1.53359394"
                        z3="1.5301589"/>
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                        id="a28"
                        x3="-7.04542595"
                        y3="0.64728124"
                        z3="0.60298961"/>
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                        id="a29"
                        x3="-7.35146871"
                        y3="-0.44883588"
                        z3="1.44334285"/>
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                        id="a30"
                        x3="1.77242375"
                        y3="-3.5649526"
                        z3="0.0606664"/>
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                        id="a31"
                        x3="4.15600812"
                        y3="-4.38401498"
                        z3="-1.10683174"/>
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                        x3="2.75835578"
                        y3="-3.92429834"
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                        y3="-0.19669827"
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                        y3="-2.39849025"
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                        y3="-2.12451689"
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                        y3="0.74936039"
                        z3="-1.28764927"/>
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                        id="a38"
                        x3="1.9472845"
                        y3="1.43292789"
                        z3="1.68130718"/>
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                        id="a39"
                        x3="3.26777879"
                        y3="1.01950943"
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                        x3="-2.32897011"
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                        id="a46"
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                        z3="1.28090162"/>
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                        id="a57"
                        x3="-0.32188539"
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                        z3="-3.74204207"/>
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                        id="a58"
                        x3="-6.67913838"
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                        id="a59"
                        x3="-7.74183557"
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                        z3="0.52748826"/>
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                        id="a60"
                        x3="-8.28291499"
                        y3="-0.45837521"
                        z3="2.02075389"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2417999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H31N3O5)]</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>
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                        id="a1"
                        x3="0.80715"
                        y3="-1.40635"
                        z3="1.13359"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.44001"
                        y3="-4.28983"
                        z3="1.74886"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.31144"
                        y3="-2.14353"
                        z3="1.54816"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.24141"
                        y3="1.04021"
                        z3="-2.97103"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.15753"
                        y3="2.16484"
                        z3="-2.30982"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.40026"
                        y3="-1.6134"
                        z3="-0.53254"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.11689"
                        y3="1.04241"
                        z3="0.03993"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.17406"
                        y3="6.0724"
                        z3="1.4529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.69851"
                        y3="-3.00533"
                        z3="-0.14687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.48305"
                        y3="-3.55345"
                        z3="-1.37439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.22351"
                        y3="-1.14532"
                        z3="-1.68234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2300"
                        y3="-2.30234"
                        z3="-1.90466"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2688"
                        y3="0.60726"
                        z3="-0.21271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.46651"
                        y3="-0.88332"
                        z3="0.17464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.25741"
                        y3="1.47385"
                        z3="0.61731"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.16781"
                        y3="0.42095"
                        z3="-0.81291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.31985"
                        y3="2.94006"
                        z3="0.13941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.55883"
                        y3="-3.04441"
                        z3="1.1236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.50719"
                        y3="0.35314"
                        z3="-0.05308"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.21306"
                        y3="3.81754"
                        z3="1.04323"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.62192"
                        y3="-0.38857"
                        z3="-0.83934"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.29205"
                        y3="1.29923"
                        z3="-2.06593"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.31521"
                        y3="5.27601"
                        z3="0.55223"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.93157"
                        y3="-0.42641"
                        z3="-0.06458"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.24962"
                        y3="-1.51977"
                        z3="0.78126"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.84545"
                        y3="0.65679"
                        z3="-0.1428"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.44849"
                        y3="-1.53359"
                        z3="1.53016"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.04543"
                        y3="0.64728"
                        z3="0.60299"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.35147"
                        y3="-0.44884"
                        z3="1.44334"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.77242"
                        y3="-3.56495"
                        z3="0.06067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.15601"
                        y3="-4.38401"
                        z3="-1.10683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.75836"
                        y3="-3.9243"
                        z3="-2.12125"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.58316"
                        y3="-0.98438"
                        z3="-2.57167"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.73633"
                        y3="-0.1967"
                        z3="-1.44619"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.52145"
                        y3="-2.39849"
                        z3="-2.96357"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.14208"
                        y3="-2.12452"
                        z3="-1.30864"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.47886"
                        y3="0.74936"
                        z3="-1.28765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.94729"
                        y3="1.43293"
                        z3="1.68131"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.26778"
                        y3="1.01951"
                        z3="0.57719"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.35092"
                        y3="0.91126"
                        z3="1.0350"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.88544"
                        y3="-0.60766"
                        z3="-1.13654"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.29112"
                        y3="3.34748"
                        z3="0.10973"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.70259"
                        y3="2.96978"
                        z3="-0.90332"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.32897"
                        y3="-0.17318"
                        z3="0.90484"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.84401"
                        y3="1.3800"
                        z3="0.18083"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.23319"
                        y3="3.37873"
                        z3="1.09641"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.8208"
                        y3="3.82746"
                        z3="2.07833"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.77661"
                        y3="0.12507"
                        z3="-1.80652"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.28047"
                        y3="-1.41946"
                        z3="-1.05869"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.30398"
                        y3="5.72709"
                        z3="0.5571"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.6579"
                        y3="5.26989"
                        z3="-0.5136"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.00831"
                        y3="-4.30724"
                        z3="2.56608"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.13305"
                        y3="5.71747"
                        z3="1.52862"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.1529"
                        y3="7.08212"
                        z3="1.2809"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.55437"
                        y3="-2.36609"
                        z3="0.8510"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.61323"
                        y3="1.50793"
                        z3="-0.79519"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-0.32189"
                        y3="1.66646"
                        z3="-3.74204"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-6.67914"
                        y3="-2.38833"
                        z3="2.17653"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.74184"
                        y3="1.49043"
                        z3="0.52749"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-8.28292"
                        y3="-0.45838"
                        z3="2.02075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a29 a60" order="S"/>
               </bondArray>
               <formula concise="C 21 H 31 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2417999999997</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/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/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-5761.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=000003937-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000003937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000074 0.000015 0.088474 0.022362</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">-3.835178e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2763.5325412715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">109</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">109</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C21H31N3O5</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="-0.672863"
                                 y3="-1.491946"
                                 z3="-1.182595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.259271"
                                 y3="-4.416798"
                                 z3="-1.799617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.163317"
                                 y3="-2.282585"
                                 z3="-1.614977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.314179"
                                 y3="0.989844"
                                 z3="2.916128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.217664"
                                 y3="2.139269"
                                 z3="2.261083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.273081"
                                 y3="-1.714225"
                                 z3="0.47474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.208345"
                                 y3="0.975467"
                                 z3="-0.095512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.147076"
                                 y3="5.934853"
                                 z3="-1.559872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.548479"
                                 y3="-3.112267"
                                 z3="0.094194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.332503"
                                 y3="-3.665838"
                                 z3="1.319599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.110231"
                                 y3="-1.252669"
                                 z3="1.617111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.101006"
                                 y3="-2.423259"
                                 z3="1.839021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.172355"
                                 y3="0.521232"
                                 z3="0.150781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.345765"
                                 y3="-0.973974"
                                 z3="-0.23033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.168396"
                                 y3="1.369123"
                                 z3="-0.689607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.262949"
                                 y3="0.373704"
                                 z3="0.766849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.255309"
                                 y3="2.836575"
                                 z3="-0.219418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.400224"
                                 y3="-3.17021"
                                 z3="-1.181323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.607875"
                                 y3="0.321864"
                                 z3="0.015602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.155664"
                                 y3="3.696393"
                                 z3="-1.133068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.728465"
                                 y3="-0.39951"
                                 z3="0.812376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.366511"
                                 y3="1.259847"
                                 z3="2.01621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.282242"
                                 y3="5.155592"
                                 z3="-0.649991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.043312"
                                 y3="-0.421893"
                                 z3="0.045866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.382616"
                                 y3="-1.514593"
                                 z3="-0.792535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.9407"
                                 y3="0.674991"
                                 z3="0.124286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.586185"
                                 y3="-1.514457"
                                 z3="-1.533986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.145294"
                                 y3="0.679474"
                                 z3="-0.614065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="7.472596"
                                 y3="-0.41613"
                                 z3="-1.447043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.613013"
                                 y3="-3.659222"
                                 z3="-0.104856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.991529"
                                 y3="-4.507505"
                                 z3="1.052064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.607098"
                                 y3="-4.022327"
                                 z3="2.072736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.477852"
                                 y3="-1.077975"
                                 z3="2.509547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.635439"
                                 y3="-0.312859"
                                 z3="1.37309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.397578"
                                 y3="-2.518493"
                                 z3="2.896589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.011876"
                                 y3="-2.261785"
                                 z3="1.236537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.39115"
                                 y3="0.665494"
                                 z3="1.22369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.851105"
                                 y3="1.327548"
                                 z3="-1.751459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.172223"
                                 y3="0.900177"
                                 z3="-0.653421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.450443"
                                 y3="0.842892"
                                 z3="-1.088466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.993693"
                                 y3="-0.657343"
                                 z3="1.093862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.232873"
                                 y3="3.259212"
                                 z3="-0.185453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.64491"
                                 y3="2.865776"
                                 z3="0.820777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.443347"
                                 y3="-0.211697"
                                 z3="-0.940761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.931039"
                                 y3="1.35241"
                                 z3="-0.221355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.168895"
                                 y3="3.242381"
                                 z3="-1.190316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.757166"
                                 y3="3.707009"
                                 z3="-2.16578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.869589"
                                 y3="0.121079"
                                 z3="1.777916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.400815"
                                 y3="-1.434221"
                                 z3="1.034772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.277727"
                                 y3="5.62146"
                                 z3="-0.650906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.631423"
                                 y3="5.149656"
                                 z3="0.413737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.822167"
                                 y3="-4.446561"
                                 z3="-2.620207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.100263"
                                 y3="5.565494"
                                 z3="-1.63971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.1418"
                                 y3="6.945598"
                                 z3="-1.392793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.7003"
                                 y3="-2.371367"
                                 z3="-0.862316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.691971"
                                 y3="1.525811"
                                 z3="0.770989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.380673"
                                 y3="1.620983"
                                 z3="3.684481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.833355"
                                 y3="-2.368866"
                                 z3="-2.174655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.828778"
                                 y3="1.533132"
                                 z3="-0.538498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="8.40765"
                                 y3="-0.414804"
                                 z3="-2.018672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a53" order="S"/>
                           <bond atomRefs2="a8 a54" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a56" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a58" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a59" order="S"/>
                           <bond atomRefs2="a29 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2417999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23,26,28H,4-6,9-14,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,27,28,17,20,12,25,26,15,10,21,19,23,11,24,13,16,9,14,22,18,8,7,6,1,4,5,2,3/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,15.3,19.3,20.3,21.3,25.1,27.1,29.1/rA:60O1OO1OO1NNNCCCCCC3CCCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s6;s10s11;s7;s1s6s13;s13;s7;s15;s2s3s9;s16;s17;s19;s4s5s16;s8s20;s21;s24;s24;s25;s26;s27s28;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s7;s16;s17;s17;s19;s19;s20;s20;s21;s21;s23;s23;s2;s8;s8;s25;s26;s4;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1544148 0.0801967 0.0620747</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= 27966 NPrTT= 141417 LenC2= 21589 LenP2D= 63292.</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= 352 RedAO= T EigKep= 1.13D-03 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 318 319 321 322 322 MxSgAt= 60 MxSgA2= 60.</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">-1356.82852649325</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.64753753373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.180988959526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.22306513307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.575527599343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.10078338172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122281751353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.42245761810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321674236378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49412309564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071665477547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49469026057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567164922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49567361947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000983358901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49571328157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039662105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49571706293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003781361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566748439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049578547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566714805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000336337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566794843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000800385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566837045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566846054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566846183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566846186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1357.49566846195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</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">-1357.49566846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350880418974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.695806745303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.223898116595e+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=1952365874.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      397306 IEndB=      397306 NGot=  2818572288 MDV=   888199727</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   888199727 LenY=   888075382</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=  62128 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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 2818571332 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=1951986209.</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= 62128 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 3.46D+02 5.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 1.72D+02 3.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 3.03D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 1.88D-04 8.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 2.17D-08 1.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 1.64D-12 9.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 7.20D-16 2.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 838 with 183 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 258.60 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">292.265 10.698 264.865 -23.214 16.382 218.657</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">455.221 29.882 446.697 -59.716 42.542 392.144</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">PT8543.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T08:07:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="109">-18.81938 -18.81520 -18.77614 -18.77014 -18.73233 -14.03874 -13.98874 -13.96273 -10.04444 -10.03631 -9.99242 -9.96552 -9.94946 -9.94602 -9.93455 -9.92632 -9.91992 -9.91053 -9.90655 -9.89838 -9.89793 -9.89721 -9.89688 -9.89581 -9.89520 -9.89448 -9.89444 -9.88342 -9.88074 -1.02562 -1.01856 -0.94971 -0.94386 -0.93888 -0.87275 -0.83587 -0.78770 -0.76953 -0.74365 -0.72872 -0.70834 -0.70620 -0.68232 -0.66455 -0.65161 -0.62864 -0.61996 -0.60519 -0.58096 -0.56902 -0.55508 -0.53682 -0.53165 -0.52373 -0.51452 -0.50987 -0.50164 -0.48359 -0.46260 -0.45408 -0.45042 -0.43771 -0.43440 -0.43274 -0.41777 -0.41614 -0.41527 -0.40898 -0.40502 -0.40367 -0.40083 -0.39621 -0.38875 -0.37864 -0.37805 -0.37540 -0.36814 -0.36336 -0.36249 -0.35570 -0.35282 -0.34944 -0.34071 -0.33774 -0.33266 -0.33017 -0.32845 -0.32164 -0.31671 -0.31462 -0.30971 -0.30264 -0.30004 -0.29778 -0.28850 -0.28518 -0.28400 -0.28294 -0.27911 -0.27540 -0.27247 -0.24212 -0.23994 -0.21696 -0.21320 -0.20944 -0.20532 -0.18029 -0.16471</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="243">-0.06109 -0.05637 -0.02953 -0.02848 -0.02713 0.02912 0.03172 0.06140 0.07045 0.07317 0.07712 0.08555 0.08719 0.09368 0.09758 0.09951 0.10118 0.10651 0.11326 0.11517 0.11998 0.12051 0.12560 0.13121 0.13607 0.13646 0.13885 0.14228 0.14482 0.14689 0.14834 0.15192 0.15504 0.16090 0.16567 0.16806 0.16891 0.17390 0.17851 0.18120 0.18818 0.18935 0.19369 0.19644 0.19852 0.20101 0.20439 0.21022 0.21514 0.21595 0.22373 0.22893 0.22952 0.23199 0.23275 0.24154 0.25133 0.25358 0.25522 0.25902 0.26521 0.26880 0.27613 0.28173 0.28455 0.28970 0.29219 0.29614 0.30428 0.31229 0.31434 0.31834 0.32629 0.33069 0.33346 0.33576 0.34005 0.34329 0.34615 0.35107 0.35692 0.36318 0.36784 0.37111 0.37824 0.37914 0.38107 0.39008 0.39965 0.40427 0.40640 0.40989 0.41144 0.41318 0.41692 0.41945 0.42428 0.42963 0.43372 0.43910 0.44391 0.44950 0.45700 0.46086 0.46532 0.46815 0.47817 0.48345 0.48808 0.49135 0.49920 0.50583 0.50800 0.51054 0.52094 0.52475 0.53068 0.53799 0.54307 0.55421 0.56124 0.57591 0.58298 0.59845 0.61015 0.61673 0.61766 0.62065 0.63277 0.63917 0.64483 0.65608 0.66714 0.68632 0.69433 0.70068 0.71156 0.72077 0.73302 0.74325 0.75534 0.75665 0.76206 0.78154 0.79971 0.80548 0.81537 0.82666 0.83724 0.84099 0.85171 0.86593 0.86766 0.87786 0.88557 0.90376 0.91530 0.92085 0.93065 0.93318 0.94226 0.94773 0.95053 0.95606 0.96378 0.97570 0.97849 0.98860 0.99309 0.99569 0.99885 1.01654 1.02623 1.04152 1.04442 1.04627 1.06269 1.08067 1.08702 1.10480 1.10659 1.11143 1.12739 1.13491 1.14463 1.15699 1.16640 1.17127 1.17556 1.19438 1.19587 1.21058 1.22364 1.23305 1.23907 1.27794 1.29112 1.29470 1.30561 1.32201 1.33842 1.38252 1.41080 1.43907 1.45652 1.50279 1.52226 1.57216 1.58690 1.60341 1.64617 1.73374 1.76429 1.78566 22.33234 22.37594 22.41078 22.46648 22.50789 22.53861 22.55406 22.56241 22.58176 22.58414 22.60573 22.60977 22.64420 22.64501 22.66247 22.67817 22.68391 22.68848 22.70095 22.70882 22.78582 31.47662 31.53356 31.56438 41.44735 41.45669 41.53555 41.54617 41.59471</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.282574 -0.411037 -0.227136 -0.436683 -0.225829 -0.155288 -0.376510 -0.571116 -0.135067 -0.476498 -0.370295 -0.474917 -0.173055 0.162214 -0.459461 -0.071236 -0.347777 0.188120 -0.489027 -0.358037 -0.574009 0.185470 -0.397643 0.493733 -0.415411 -0.406241 -0.228840 -0.229962 -0.244118 0.310794 0.248425 0.239314 0.240028 0.242887 0.234743 0.246136 0.261986 0.222592 0.216649 0.283572 0.224659 0.231623 0.172806 0.232512 0.248070 0.178131 0.223043 0.233276 0.201203 0.211331 0.174787 0.379978 0.257973 0.271816 0.233011 0.244220 0.372694 0.221974 0.222426 0.225571</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.282574 -0.031059 -0.227136 -0.063989 -0.225829 -0.155288 -0.092938 -0.041327 0.175727 0.011241 0.112620 0.005963 0.088931 0.162214 -0.020220 0.153422 0.056652 0.188120 -0.008445 0.043137 -0.139530 0.185470 -0.011525 0.493733 -0.182400 -0.162021 -0.006866 -0.007536 -0.018547</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">-1.72172281e+00 -8.40153786e-01 1.57701580e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.92265294e+02 1.06980973e+01 2.64864863e+02 -2.32144908e+01 1.63823932e+01 2.18656939e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1558 -5.1941 -0.0004 0.0004 0.0005 1.9514 12.4004 14.2793 18.1821</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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      </module>
   </module>
</module>
