<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.25921"
                        y3="-0.03107"
                        z3="-1.24988"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.02444"
                        y3="1.30091"
                        z3="0.56216"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.75828"
                        y3="-0.89995"
                        z3="1.45458"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.06012"
                        y3="-0.36183"
                        z3="1.02368"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07662"
                        y3="-1.3191"
                        z3="0.18677"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.22461"
                        y3="-0.9436"
                        z3="2.58845"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07832"
                        y3="-0.34336"
                        z3="-0.11129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.37027"
                        y3="0.04584"
                        z3="2.29264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.94279"
                        y3="-1.76802"
                        z3="1.76309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.22719"
                        y3="0.53392"
                        z3="0.7421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.95842"
                        y3="-1.77892"
                        z3="0.64294"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.24595"
                        y3="-0.26514"
                        z3="-0.08942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5691"
                        y3="-0.6103"
                        z3="0.14636"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.33759"
                        y3="-3.02772"
                        z3="0.12083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.20181"
                        y3="0.76479"
                        z3="0.6360"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.56804"
                        y3="-0.72276"
                        z3="-0.83772"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.56138"
                        y3="0.4485"
                        z3="-0.15829"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.32117"
                        y3="-3.1261"
                        z3="-0.86358"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.18716"
                        y3="1.48418"
                        z3="-0.21791"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.94343"
                        y3="-1.96824"
                        z3="-1.34053"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.98722"
                        y3="1.17691"
                        z3="-1.57152"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.43817"
                        y3="2.52276"
                        z3="0.36641"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.0568"
                        y3="1.89644"
                        z3="-2.32764"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.51202"
                        y3="3.23849"
                        z3="-0.39352"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.31766"
                        y3="2.92862"
                        z3="-1.74427"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.58912"
                        y3="0.50803"
                        z3="-1.46808"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.30541"
                        y3="-2.36133"
                        z3="0.22554"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.81854"
                        y3="-1.26385"
                        z3="-0.64127"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.29384"
                        y3="-0.63368"
                        z3="3.51972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6439"
                        y3="-1.95895"
                        z3="2.7615"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.66077"
                        y3="0.67259"
                        z3="-0.30463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.6026"
                        y3="-0.66756"
                        z3="-1.03405"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.10917"
                        y3="0.00781"
                        z3="3.12115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.96481"
                        y3="1.08086"
                        z3="2.24781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.64963"
                        y3="-2.81118"
                        z3="2.02342"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.42823"
                        y3="-1.34697"
                        z3="2.67648"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.7065"
                        y3="0.84551"
                        z3="1.69917"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.95213"
                        y3="1.47156"
                        z3="0.21298"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8578"
                        y3="-0.47722"
                        z3="-1.10815"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.39401"
                        y3="-1.27352"
                        z3="0.36615"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.85984"
                        y3="-3.93466"
                        z3="0.48977"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.81005"
                        y3="0.69826"
                        z3="1.67838"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.11395"
                        y3="1.3987"
                        z3="0.70749"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.05231"
                        y3="0.17774"
                        z3="-1.21467"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.60444"
                        y3="-4.10033"
                        z3="-1.25629"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.7178"
                        y3="-2.03825"
                        z3="-2.1020"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.55221"
                        y3="0.37377"
                        z3="-2.04191"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.57394"
                        y3="2.76367"
                        z3="1.41839"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.91131"
                        y3="1.65071"
                        z3="-3.3782"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.06034"
                        y3="4.04223"
                        z3="0.06626"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.40094"
                        y3="3.48993"
                        z3="-2.33556"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.82708"
                        y3="0.16423"
                        z3="-2.4798"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.57146"
                        y3="1.60099"
                        z3="-1.39951"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.26785"
                        y3="0.08467"
                        z3="-0.72182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
               </bondArray>
               <formula concise="C22H28N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/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-19832.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=000216750.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 26 17 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 37 38 13 14 17 39 40 15 16 18 41 19 42 43 20 44 20 45 21 22 46 23 47 24 48 25 49 25 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.3815 1.4515 1.2083 1.4992 1.5012 1.5006 1.5008 1.5008 1.4979 1.541 1.1107 1.1132 1.5424 1.11 1.1121 1.1153 1.1097 1.1108 1.1125 1.5121 1.1144 1.1168 1.5388 1.1148 1.1112 1.409 1.4057 1.4981 1.1106 1.1164 1.5052 1.4067 1.3951 1.0894 1.5087 1.1156 1.1131 1.3946 1.0897 1.3983 1.0879 1.4024 1.4075 1.0883 1.3983 1.0888 1.3955 1.0877 1.3972 1.0887 1.3994 1.0886 1.0868 1.0947 1.0952 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 4 12 12 37 9 9 13 10 10 10 17 17 39 11 11 15 11 11 18 13 13 13 19 19 42 13 13 20 1 1 2 14 14 20 15 15 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">26 6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 14 14 17 39 40 39 40 40 15 16 16 18 41 41 19 42 43 42 43 43 20 44 44 2 12 12 20 45 45 21 22 22 18 46 46 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">116.9145 109.4446 111.7788 110.164 109.5958 111.1109 110.7712 109.1043 112.9054 108.1871 110.066 108.9175 107.565 108.833 108.6482 113.0135 109.1907 109.6027 107.4858 109.6468 112.7818 108.4318 109.2516 109.2638 107.3891 109.2274 108.3967 112.7162 109.2133 109.5016 107.7196 112.4614 112.4503 107.0478 110.0597 108.4598 106.0336 107.8713 109.922 113.6558 108.9297 110.1665 106.2232 123.109 117.5648 119.2771 111.0265 111.3121 109.6542 110.8343 109.4257 104.3704 122.5013 119.2107 118.2864 120.9932 119.7028 119.3038 114.5574 109.5841 109.9516 108.7303 108.4156 105.1729 120.9801 119.4385 119.5809 121.4947 108.3302 130.1748 119.7384 120.0956 120.1657 122.5283 118.3436 119.1119 119.7838 120.0822 120.134 120.2701 120.3074 119.4221 120.3669 119.9017 119.7288 120.4244 119.6433 119.9321 120.2793 119.8422 119.8784 119.5471 120.2789 120.1735 102.794 110.2704 108.7941 112.0097 111.9642 110.6998</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">26 26 17 17 17 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 35 35 36 36 4 4 4 37 37 37 38 38 38 9 9 14 14 9 9 13 13 10 10 39 39 40 40 11 11 11 16 16 16 11 11 15 15 11 11 41 41 13 13 42 42 43 43 13 13 44 44 14 14 45 45 15 15 22 22 15 15 21 21 19 19 47 47 19 19 48 48 21 21 49 49 22 22 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">17 17 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">2 12 52 53 54 7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 37 38 12 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 14 13 14 13 14 17 39 40 17 39 40 17 39 40 15 16 15 16 18 41 18 41 1 2 1 2 1 2 19 42 43 19 42 43 20 44 20 44 20 45 20 45 21 22 21 22 21 22 18 46 18 46 16 46 16 46 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-1.7476 178.0748 167.4682 47.8944 -73.6874 60.7666 -61.9531 179.1219 -176.9093 60.371 -58.554 -61.3429 179.8636 60.6621 175.3727 56.5793 -62.6222 57.2039 -67.7151 176.2264 179.1153 54.1963 -61.8622 59.6133 -62.3691 178.8379 -177.637 60.3805 -58.4124 -60.0997 -179.0006 61.8583 176.9493 58.0484 -61.0927 84.8509 -156.5021 -37.6085 -153.0801 -34.4331 84.4606 -59.7237 64.3456 -178.4353 64.6809 -171.2497 -54.0306 -177.6204 -53.551 63.6681 60.7924 179.1843 -63.083 179.2452 -62.3629 55.3698 -63.2594 55.1325 172.8652 57.2436 -125.3253 -176.5369 0.8942 -60.9499 116.4811 167.5595 -68.4558 46.5193 48.2803 172.265 -72.7599 -67.8618 56.1229 171.098 -3.6821 175.8461 178.9288 -1.5431 -176.5353 3.3267 0.9978 -179.1402 159.2965 -20.9017 35.0401 -145.1581 -79.5288 100.2729 -95.9984 26.5011 141.6322 84.4693 -153.0313 -37.9002 1.0573 -179.1772 -179.3946 0.3709 0.072 179.905 -179.7906 0.0424 -23.5749 157.9043 -146.5359 34.9434 99.6243 -78.8965 0.0113 179.9775 -179.7539 0.2124 -0.5803 179.4535 179.5868 -0.3794 -178.4107 1.8187 0.0991 -179.6715 178.4018 -2.1913 -0.1707 179.2362 0.0441 179.87 179.8167 -0.3573 0.0994 -179.8015 -179.3085 0.7905 -0.1167 179.6635 -179.9421 -0.1619 0.0449 -179.7355 179.9459 0.1654</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18964 LenP2D= 58240.</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= 316 RedAO= T EigKep= 5.21D-04 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 306</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="156">0.00120 0.00199 0.00439 0.00519 0.00563 0.00614 0.00720 0.00745 0.00792 0.00814 0.01044 0.01412 0.01486 0.01551 0.01928 0.01959 0.02041 0.02058 0.02065 0.02068 0.02083 0.02100 0.02105 0.02115 0.02117 0.02120 0.02128 0.02131 0.02145 0.02148 0.02549 0.02599 0.02944 0.03697 0.04103 0.04332 0.04428 0.04456 0.04712 0.05113 0.05226 0.05300 0.05379 0.05486 0.05770 0.06002 0.06063 0.06357 0.06660 0.07650 0.08757 0.08850 0.08890 0.08951 0.09005 0.09105 0.09443 0.09585 0.10126 0.10167 0.10504 0.10548 0.12612 0.12692 0.13070 0.13813 0.13936 0.14551 0.15726 0.15946 0.15986 0.15997 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16028 0.16032 0.16237 0.17220 0.19084 0.20139 0.21457 0.21992 0.21998 0.22000 0.22406 0.22664 0.22967 0.23659 0.23929 0.24419 0.24584 0.24792 0.25057 0.25916 0.26120 0.27229 0.28059 0.28329 0.28746 0.30727 0.31043 0.31311 0.31639 0.31825 0.31896 0.31922 0.31999 0.32042 0.32058 0.32196 0.32262 0.32330 0.32349 0.32397 0.32433 0.32449 0.32510 0.32523 0.32581 0.32600 0.32736 0.32761 0.33426 0.33814 0.34235 0.34278 0.34401 0.34828 0.34867 0.34944 0.34971 0.34992 0.35031 0.35068 0.35155 0.35369 0.37707 0.38271 0.41297 0.41462 0.41733 0.43480 0.45042 0.45332 0.45736 0.45816 0.45935 0.46261 0.47220 0.48363 0.52345 0.90086</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37224404D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="296">2.64638 2.80328 2.36707 2.80040 2.80053 2.80019 2.81274 2.80803 2.80017 2.90339 2.11747 2.08687 2.90323 2.09210 2.11698 2.11194 2.08804 2.09027 2.11506 2.88477 2.11820 2.09731 2.91288 2.08807 2.11610 2.70004 2.68032 2.86861 2.08469 2.09501 2.87790 2.68234 2.66850 2.07336 2.90307 2.08583 2.09842 2.66804 2.07389 2.66883 2.07051 2.67664 2.68323 2.07071 2.67449 2.06981 2.66757 2.07431 2.66999 2.07190 2.67470 2.07166 2.07095 2.07673 2.08433 2.08461 2.01777 1.92866 1.98012 1.96167 1.91577 1.97286 1.94676 1.92830 1.93956 1.89856 1.90239 1.90687 1.88748 1.92273 1.89977 1.94856 1.90917 1.89802 1.88495 1.93273 1.94032 1.90556 1.89965 1.89594 1.88860 1.92666 1.89526 1.94519 1.91122 1.89432 1.89070 1.99273 1.94674 1.86346 1.89001 1.91066 1.85510 1.95040 1.89034 1.95454 1.88719 1.91322 1.86478 2.13700 2.06723 2.07780 1.95915 1.97071 1.88860 1.89303 1.88637 1.86174 2.14234 2.06972 2.07111 2.12494 2.07169 2.08654 2.02505 1.92455 1.89054 1.87500 1.87956 1.86223 2.12750 2.07006 2.08559 2.13970 1.92842 2.21484 2.08213 2.09829 2.10274 2.14656 2.07277 2.06347 2.08419 2.09674 2.10225 2.10867 2.08835 2.08613 2.11507 2.08137 2.08673 2.10204 2.08735 2.09379 2.09616 2.09187 2.09515 2.08094 2.10184 2.10040 1.82862 1.92501 1.92550 1.94059 1.94026 1.90324 -0.02713 3.09347 -3.13198 1.06138 -1.04230 0.99967 -1.11437 3.09275 -3.06216 1.10697 -0.96909 -1.01187 -3.10514 1.09888 3.03982 0.94655 -1.13262 1.10905 -1.04053 -3.06012 -2.97014 1.16347 -0.85613 1.00375 -1.11036 3.09049 -3.09388 1.07520 -1.00714 -1.01570 -3.11106 1.09080 3.06702 0.97165 -1.10967 1.22081 -2.98538 -0.93348 -2.89366 -0.81666 1.23523 -0.99824 1.13974 -3.09074 1.13775 -3.00746 -0.95476 -3.08631 -0.94834 1.10437 1.02363 3.10935 -1.11302 3.11120 -1.08626 0.97455 -1.11712 0.96861 3.02943 1.06000 -2.13378 -3.04317 0.04624 -1.02765 2.06176 2.88429 -1.25241 0.80416 0.80543 2.95191 -1.27470 -1.22141 0.92508 2.98165 -0.05857 3.07660 3.13552 -0.01250 -3.08702 0.05013 0.00420 3.14135 2.77121 -0.39249 0.58157 -2.58213 -1.43054 1.68894 -1.69731 0.43880 2.47067 1.45072 -2.69636 -0.66449 0.01103 -3.12103 -3.13672 0.01440 0.00609 3.14083 -3.13103 0.00372 -0.32838 2.84368 -2.49040 0.68166 1.79269 -1.31844 -0.00083 -3.13852 3.13115 -0.00654 -0.00775 3.12993 3.14071 -0.00480 -3.11065 0.04021 0.00063 -3.13170 3.10944 -0.03832 -0.00315 3.13227 0.00226 -3.14016 3.13460 -0.00782 0.00278 3.14112 -3.13261 0.00572 -0.00264 3.13978 3.13978 -0.00098 0.00015 3.14091 -3.13817 0.00259</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000095 0.000015 0.005340 0.001090</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.361349e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 26 17 5 6 9 7 8 10 7 27 28 8 29 30 31 32 33 34 11 35 36 12 37 38 13 14 17 39 40 15 16 18 41 19 42 43 20 44 20 45 21 22 46 23 47 24 48 25 49 25 50 51 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.4005 1.4834 1.2526 1.4818 1.4819 1.4817 1.4885 1.486 1.4819 1.5364 1.1206 1.1043 1.5363 1.1071 1.1203 1.1176 1.1049 1.1061 1.1192 1.5266 1.1209 1.1099 1.5414 1.1049 1.1197 1.4288 1.4184 1.518 1.1032 1.1086 1.5229 1.4194 1.4121 1.0972 1.5362 1.1038 1.1105 1.4119 1.0975 1.4123 1.0957 1.4164 1.4199 1.0958 1.4153 1.0953 1.4116 1.0977 1.4129 1.0964 1.4154 1.0963 1.0959 1.099 1.103 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">17 5 5 6 7 7 8 3 3 3 7 7 27 3 3 3 8 8 29 4 4 4 5 5 31 4 4 4 6 6 33 3 3 3 11 11 35 4 4 4 12 12 37 9 9 13 10 10 10 17 17 39 11 11 15 11 11 18 13 13 13 19 19 42 13 13 20 1 1 2 14 14 20 15 15 21 16 16 18 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">26 6 9 9 8 10 10 7 27 28 27 28 28 8 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 14 14 17 39 40 39 40 40 15 16 16 18 41 41 19 42 43 42 43 43 20 44 44 2 12 12 20 45 45 21 22 22 18 46 46 23 47 47 24 48 48 25 49 49 25 50 50 24 51 51 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">115.6098 110.5095 113.4411 112.3863 109.759 113.0187 111.5376 110.4804 111.1322 108.7781 108.9943 109.2635 108.1424 110.1711 108.8487 111.6416 109.3938 108.7419 107.9956 110.7256 111.17 109.173 108.8512 108.6368 108.2142 110.3817 108.5837 111.4522 109.5049 108.5455 108.3339 114.1884 111.5379 106.7738 108.2862 109.4591 106.2891 111.7366 108.3032 111.9818 108.1308 109.6321 106.8532 122.436 118.447 119.0501 112.2591 112.9203 108.1985 108.4575 108.0734 106.6771 122.7354 118.5876 118.676 121.7489 118.7003 119.5503 116.0275 110.255 108.3306 107.4205 107.695 106.7066 121.8959 118.6049 119.4969 122.5947 110.4865 126.9062 119.2984 120.2205 120.48 122.9936 118.7555 118.2292 119.4145 120.1336 120.4514 120.818 119.6515 119.5286 121.1836 119.2527 119.5627 120.4375 119.5962 119.9663 120.1011 119.8544 120.0442 119.2303 120.4257 120.344 104.7783 110.2965 110.3229 111.1853 111.1676 109.0439</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="139">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">26 26 17 17 17 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 3 3 35 35 36 36 4 4 4 37 37 37 38 38 38 9 9 14 14 9 9 13 13 10 10 39 39 40 40 11 11 11 16 16 16 11 11 15 15 11 11 41 41 13 13 42 42 43 43 13 13 44 44 14 14 45 45 15 15 22 22 15 15 21 21 19 19 47 47 19 19 48 48 21 21 49 49 22 22 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">17 17 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">2 12 52 53 54 7 27 28 7 27 28 8 29 30 8 29 30 11 35 36 11 35 36 5 31 32 5 31 32 6 33 34 6 33 34 12 37 38 12 37 38 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 13 14 13 14 13 14 17 39 40 17 39 40 17 39 40 15 16 15 16 18 41 18 41 1 2 1 2 1 2 19 42 43 19 42 43 20 44 20 44 20 45 20 45 21 22 21 22 21 22 18 46 18 46 16 46 16 46 23 47 23 47 24 48 24 48 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-1.563 177.2249 -179.4593 60.8011 -59.7272 57.2797 -63.8412 177.211 -175.4629 63.4162 -55.5316 -57.9656 -177.9132 62.9659 174.1969 54.2493 -64.8716 63.5712 -59.5944 -175.3099 -170.1583 66.676 -49.0394 57.5393 -63.5923 177.0977 -177.2602 61.6082 -57.7018 -58.2069 -178.253 62.4934 175.7458 55.6996 -63.5539 69.9413 -171.0635 -53.4935 -165.8256 -46.8304 70.7397 -57.2165 65.2765 -177.0966 65.1661 -172.3408 -54.714 -176.8555 -54.3625 63.2644 58.64 178.1302 -63.7827 178.2573 -62.2524 55.8347 -64.0122 55.478 173.5651 60.6755 -122.3297 -174.4147 2.5801 -58.9439 118.0509 165.2021 -71.8085 46.0307 46.1047 169.094 -73.0667 -70.0439 52.9455 170.7847 -3.3434 176.2772 179.6793 -0.7002 -176.8655 2.8916 0.2332 179.9903 158.8323 -22.4448 33.3647 -147.9123 -81.9231 96.7998 -97.2643 25.1022 141.5293 83.1155 -154.518 -38.0909 0.6182 -178.8306 -179.7457 0.8056 0.3442 179.9581 -179.4109 0.2031 -18.7307 162.9968 -142.5804 39.147 102.8146 -75.4579 -0.0451 -179.8173 179.3989 -0.3733 -0.4368 179.3346 179.9502 -0.2784 -178.2363 2.2808 0.0448 -179.438 178.169 -2.1884 -0.1866 179.456 0.1236 -179.9201 179.6071 -0.4366 0.1603 179.9744 -179.4812 0.3329 -0.1512 179.8939 179.8926 -0.0622 0.011 179.9659 -179.8027</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.259212"
                                 y3="-0.031068"
                                 z3="-1.249882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.024444"
                                 y3="1.300912"
                                 z3="0.562159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.75828"
                                 y3="-0.899947"
                                 z3="1.454575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.060117"
                                 y3="-0.361833"
                                 z3="1.023676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.076624"
                                 y3="-1.319104"
                                 z3="0.186766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.224614"
                                 y3="-0.943602"
                                 z3="2.588445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.078321"
                                 y3="-0.343357"
                                 z3="-0.111288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.370269"
                                 y3="0.045844"
                                 z3="2.292644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.942786"
                                 y3="-1.76802"
                                 z3="1.763091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.227191"
                                 y3="0.533923"
                                 z3="0.742096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.958416"
                                 y3="-1.778923"
                                 z3="0.64294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.245949"
                                 y3="-0.265142"
                                 z3="-0.089419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.569098"
                                 y3="-0.610301"
                                 z3="0.146356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.337593"
                                 y3="-3.027723"
                                 z3="0.120832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.201811"
                                 y3="0.764785"
                                 z3="0.636002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.568039"
                                 y3="-0.722756"
                                 z3="-0.837724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.561378"
                                 y3="0.448499"
                                 z3="-0.158291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.321169"
                                 y3="-3.1261"
                                 z3="-0.863582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.187159"
                                 y3="1.484176"
                                 z3="-0.217909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.943433"
                                 y3="-1.968238"
                                 z3="-1.340529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.987221"
                                 y3="1.176908"
                                 z3="-1.571518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.438173"
                                 y3="2.522764"
                                 z3="0.366407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.056805"
                                 y3="1.89644"
                                 z3="-2.327642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.512015"
                                 y3="3.23849"
                                 z3="-0.393522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.317662"
                                 y3="2.928615"
                                 z3="-1.744274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.589115"
                                 y3="0.508033"
                                 z3="-1.468078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.305413"
                                 y3="-2.361334"
                                 z3="0.225535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.818538"
                                 y3="-1.263845"
                                 z3="-0.641265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.293838"
                                 y3="-0.633678"
                                 z3="3.519719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.643902"
                                 y3="-1.958947"
                                 z3="2.761501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.660773"
                                 y3="0.672593"
                                 z3="-0.304625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.602595"
                                 y3="-0.667563"
                                 z3="-1.034045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.109169"
                                 y3="0.007809"
                                 z3="3.12115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.964809"
                                 y3="1.080856"
                                 z3="2.247805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.649629"
                                 y3="-2.811182"
                                 z3="2.02342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.428229"
                                 y3="-1.346974"
                                 z3="2.676484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.706498"
                                 y3="0.845507"
                                 z3="1.699169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.952129"
                                 y3="1.471555"
                                 z3="0.212978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.857798"
                                 y3="-0.477216"
                                 z3="-1.108147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.394006"
                                 y3="-1.27352"
                                 z3="0.36615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.859841"
                                 y3="-3.934658"
                                 z3="0.489767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.810047"
                                 y3="0.698263"
                                 z3="1.67838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.113946"
                                 y3="1.398703"
                                 z3="0.70749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.052312"
                                 y3="0.177739"
                                 z3="-1.214668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.604441"
                                 y3="-4.100331"
                                 z3="-1.256294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.717802"
                                 y3="-2.03825"
                                 z3="-2.101998">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.552211"
                                 y3="0.37377"
                                 z3="-2.041911">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.573938"
                                 y3="2.763674"
                                 z3="1.418392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.911313"
                                 y3="1.650705"
                                 z3="-3.378197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.060338"
                                 y3="4.042228"
                                 z3="0.06626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.400937"
                                 y3="3.489929"
                                 z3="-2.335557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.827079"
                                 y3="0.16423"
                                 z3="-2.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.571462"
                                 y3="1.60099"
                                 z3="-1.399508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.267852"
                                 y3="0.08467"
                                 z3="-0.721815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3575698 0.0981819 0.0901390</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.03906 -0.03465 -0.03023 -0.02681 -0.02529 0.06124 0.07639 0.07859 0.08906 0.09369 0.09808 0.10039 0.10277 0.10589 0.10858 0.11241 0.12060 0.12501 0.12942 0.13068 0.13416 0.13815 0.13896 0.14180 0.14552 0.14896 0.15215 0.15603 0.16017 0.16378 0.16540 0.16791 0.17151 0.17615 0.17822 0.18242 0.18559 0.19115 0.19295 0.19758 0.19955 0.20362 0.20886 0.21269 0.21817 0.22067 0.22650 0.22847 0.23636 0.23957 0.24313 0.24384 0.25151 0.25379 0.25959 0.26213 0.26983 0.27387 0.27661 0.28502 0.29694 0.29934 0.30419 0.30619 0.31453 0.31956 0.32254 0.32586 0.33271 0.33718 0.34479 0.35030 0.35621 0.35768 0.36414 0.36734 0.37078 0.37473 0.37695 0.37998 0.38415 0.38890 0.38976 0.39748 0.40315 0.40901 0.40997 0.41381 0.41835 0.42320 0.43023 0.43419 0.43632 0.44388 0.44970 0.45532 0.46472 0.47419 0.47840 0.48486 0.49666 0.50359 0.50581 0.51516 0.51817 0.52959 0.53220 0.54336 0.54571 0.55002 0.56382 0.57507 0.58365 0.59913 0.60943 0.62081 0.63319 0.63634 0.64697 0.65121 0.66049 0.66531 0.67663 0.68639 0.69735 0.70467 0.72872 0.73082 0.74305 0.75681 0.77615 0.77728 0.78292 0.80289 0.81287 0.81811 0.83648 0.85248 0.86766 0.87870 0.87958 0.88943 0.90368 0.91215 0.92535 0.92734 0.92891 0.93690 0.94355 0.94502 0.97391 0.98629 0.99848 1.00623 1.01172 1.02355 1.02994 1.03662 1.04285 1.04647 1.06128 1.07504 1.08878 1.09271 1.10469 1.11242 1.11615 1.12712 1.13715 1.14848 1.15947 1.17779 1.19645 1.20616 1.21661 1.22847 1.23586 1.24928 1.25836 1.27968 1.30530 1.31217 1.32270 1.32994 1.39596 1.40675 1.44416 1.48590 1.51168 1.52674 1.54672 1.58706 1.62866 1.64774 1.72809 22.32804 22.38767 22.41379 22.51266 22.52962 22.55238 22.56277 22.57090 22.58754 22.59031 22.61038 22.63213 22.65500 22.65990 22.67818 22.69770 22.69992 22.70570 22.71708 22.72935 22.80482 22.81817 31.55371 31.56011 41.50552 41.55323</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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</array>
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4863 -0.9868 -0.6769</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.6234 -152.8020 -146.7362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3076 8.1528 -1.0803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5695 -2.7481 3.3177 0.3076 8.1528 -1.0803</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.8497 -16.7772 -5.9007 24.6027 -23.5311 -103.4971 12.5318 5.7121 -1.7572 36.2089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10662.1749 -2652.8328 -1642.9713 993.0661 432.4868 683.8284 283.7099 32.0281 237.2298 -2510.0380 -2160.9440 -744.9996 28.5878 27.5270 241.4364</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.343344"
                                 y3="0.015488"
                                 z3="-1.355058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.132847"
                                 y3="1.116993"
                                 z3="0.685208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.712525"
                                 y3="-1.010596"
                                 z3="1.403251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.11411"
                                 y3="-0.429354"
                                 z3="1.07258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.045988"
                                 y3="-1.540242"
                                 z3="0.245762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.180086"
                                 y3="-0.836811"
                                 z3="2.573332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.21692"
                                 y3="-0.608146"
                                 z3="-0.101602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.33841"
                                 y3="0.10865"
                                 z3="2.220211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.921326"
                                 y3="-1.803385"
                                 z3="1.728451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.298062"
                                 y3="0.410622"
                                 z3="0.774618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.979757"
                                 y3="-1.809847"
                                 z3="0.62838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.287891"
                                 y3="-0.309697"
                                 z3="-0.162028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.612266"
                                 y3="-0.61488"
                                 z3="0.166481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.390481"
                                 y3="-3.057543"
                                 z3="0.093301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.232591"
                                 y3="0.768402"
                                 z3="0.6779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.642698"
                                 y3="-0.723224"
                                 z3="-0.803721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.647014"
                                 y3="0.365849"
                                 z3="-0.191558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.410232"
                                 y3="-3.149492"
                                 z3="-0.879168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.249115"
                                 y3="1.563136"
                                 z3="-0.194527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.045333"
                                 y3="-1.970684"
                                 z3="-1.328208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.008519"
                                 y3="1.260486"
                                 z3="-1.557146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.574329"
                                 y3="2.674656"
                                 z3="0.375874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.119651"
                                 y3="2.046595"
                                 z3="-2.328491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.689033"
                                 y3="3.463793"
                                 z3="-0.389727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.456652"
                                 y3="3.152448"
                                 z3="-1.750761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.716847"
                                 y3="0.563938"
                                 z3="-1.469988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.446423"
                                 y3="-2.564696"
                                 z3="0.459776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.633241"
                                 y3="-1.610917"
                                 z3="-0.622075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.404866"
                                 y3="-0.405592"
                                 z3="3.408506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.605497"
                                 y3="-1.814453"
                                 z3="2.917275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.807457"
                                 y3="0.371774"
                                 z3="-0.449584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.791161"
                                 y3="-1.056987"
                                 z3="-0.932053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.015515"
                                 y3="0.203941"
                                 z3="3.089643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.91571"
                                 y3="1.119265"
                                 z3="1.990749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.662724"
                                 y3="-2.866103"
                                 z3="1.973958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.351897"
                                 y3="-1.366163"
                                 z3="2.653241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.818764"
                                 y3="0.626037"
                                 z3="1.725075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.010697"
                                 y3="1.397724"
                                 z3="0.330927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.916606"
                                 y3="-0.39281"
                                 z3="-1.197495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.426273"
                                 y3="-1.344699"
                                 z3="0.21038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.901022"
                                 y3="-3.971549"
                                 z3="0.452207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.793571"
                                 y3="0.69516"
                                 z3="1.687952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.160017"
                                 y3="1.371214"
                                 z3="0.775877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.142064"
                                 y3="0.192748"
                                 z3="-1.144361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.708289"
                                 y3="-4.126707"
                                 z3="-1.275016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.846372"
                                 y3="-2.021083"
                                 z3="-2.074203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.509599"
                                 y3="0.402645"
                                 z3="-2.018346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.741486"
                                 y3="2.918921"
                                 z3="1.432892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.947174"
                                 y3="1.793484"
                                 z3="-3.381241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.179198"
                                 y3="4.316908"
                                 z3="0.072959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.230262"
                                 y3="3.762068"
                                 z3="-2.348685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.094321"
                                 y3="0.176366"
                                 z3="-2.426559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.689811"
                                 y3="1.666591"
                                 z3="-1.469479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.339012"
                                 y3="0.218752"
                                 z3="-0.626982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3361989 0.0954148 0.0866862</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= 296 298 300 300 300 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 18809 LenP2D= 57462.</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= 316 RedAO= T EigKep= 5.67D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 294 296 296 297 298 MxSgAt= 54 MxSgA2= 54.</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">-1113.13965083199</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.21782138234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078170550355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.45147400180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233652619459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.41379144254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.037682559257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.45255130741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.038759864871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56728173985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114730432435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56816618203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000884442179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56857162412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405442091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56861248873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040864612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832094748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000291541255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832620781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005260329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832324863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002959177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832748461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004235980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832753487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832753783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832753817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832753824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.56832753833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</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">-1113.56832754</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">1.108706193875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.237175375464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.692664308398e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322018 IEndB=      322018 NGot=   402653184 MDV=   402447979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447979 LenY=   402347682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91323287e-01 -3.88242346e-01 -2.66322290e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 7 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006454113 -0.013258542 -0.013432565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018795523 0.047472366 0.046249214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005100415 -0.016741706 0.005770990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004100067 0.017750575 0.004377504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489774 0.011108186 -0.004676203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004315427 0.013586986 -0.002618695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672990 -0.007837564 0.000683275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003016610 -0.010162688 0.000800913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483102 0.013195392 0.004920409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688687 -0.012810834 0.006774521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005747130 -0.008568175 0.005726463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010536621 -0.003311512 0.002892172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005401320 0.008559035 0.003175576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936287 -0.004212322 0.001573676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005070377 0.000904401 0.018426995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000713273 0.003533868 -0.001440263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017579491 -0.040063095 -0.038883701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643660 -0.009333201 -0.004929270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839780 0.001010066 0.006305962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008109414 -0.002055363 -0.008148307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003958809 -0.004020899 -0.002674295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068992 0.000087392 0.001692448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753541 -0.001193345 -0.010257312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004864415 0.009037481 0.004651268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006036320 0.005439116 -0.005983003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792620 -0.001164071 -0.005797630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934614 -0.003253478 0.003053196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004195991 -0.000357316 0.004343800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382789 -0.000146524 -0.001687831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985292 -0.003383599 -0.002359210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001540333 -0.001292159 0.003012620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218890 -0.000319244 0.001847181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945691 -0.000404377 -0.002495684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983457 0.001583446 -0.001773104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506439 -0.001979958 -0.001965628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803483 -0.000615646 -0.001502115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003252327 -0.003723690 -0.004232280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003093694 0.001351509 -0.001091575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004491527 0.003114647 0.002640730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595421 0.006719147 0.001046057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002574472 -0.003247343 0.002521341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430997 0.001772103 -0.007143528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137418 -0.002006149 -0.002282744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002072035 0.004381104 -0.000520581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001560363 -0.004829159 -0.001997232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003799848 -0.000454130 -0.003660553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002143434 -0.002926061 -0.001071439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434469 0.000537645 0.005809142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876047 -0.001150266 -0.005062810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002985315 0.003852311 0.002194593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004278947 0.003106740 -0.003351195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006589190 0.001287682 -0.002346392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132399 0.004985806 0.000340968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007550261 0.000445416 0.002554136</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047472366</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008783835</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">-1113.58299336391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58301894019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025576286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58301855528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000384911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325056906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000232013775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325550901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004939957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325198322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003525789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325634995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004366722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325651397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325651598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325651645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58325651648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1113.58325652</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">1.107880053699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.163274634244e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.656151176893e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322018 IEndB=      322018 NGot=   402653184 MDV=   402447979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447979 LenY=   402347682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="316">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="316">-18.805018 -18.758714 -13.985269 -13.983797 -10.026635 -9.948763 -9.923150 -9.916364 -9.914472 -9.913124 -9.912116 -9.911344 -9.910760 -9.908968 -9.908308 -9.907415 -9.904962 -9.904326 -9.902953 -9.901512 -9.900767 -9.900031 -9.898997 -9.898917 -9.896866 -9.894316 -1.004973 -0.927324 -0.854334 -0.819686 -0.780384 -0.767794 -0.713821 -0.709770 -0.692611 -0.683372 -0.669276 -0.664794 -0.657949 -0.632502 -0.610541 -0.587066 -0.571932 -0.547546 -0.541496 -0.537796 -0.524810 -0.506350 -0.497361 -0.483791 -0.458162 -0.453831 -0.447350 -0.436468 -0.429604 -0.423842 -0.412113 -0.411474 -0.405787 -0.404183 -0.400210 -0.397202 -0.390994 -0.387114 -0.380178 -0.371622 -0.368751 -0.365100 -0.359010 -0.356852 -0.356302 -0.347529 -0.345295 -0.337908 -0.327924 -0.317651 -0.313441 -0.309435 -0.304177 -0.302480 -0.300060 -0.298018 -0.294586 -0.292852 -0.286973 -0.282742 -0.277999 -0.255724 -0.226023 -0.222698 -0.219438 -0.215607 -0.210105 -0.162367 -0.160380 -0.043012 -0.040529 -0.038506 -0.028898 -0.027640 0.044445 0.073646 0.078723 0.086186 0.091565 0.093671 0.098545 0.101637 0.104035 0.107915 0.111418 0.120254 0.124714 0.128991 0.132077 0.132209 0.138117 0.139442 0.139895 0.142117 0.146704 0.149792 0.153286 0.155057 0.161325 0.163889 0.165077 0.169304 0.170158 0.171113 0.178548 0.182491 0.187169 0.192381 0.194680 0.198275 0.199339 0.201591 0.206623 0.213501 0.220005 0.222512 0.229726 0.232888 0.236670 0.237785 0.242516 0.248757 0.252759 0.255702 0.265056 0.265554 0.269426 0.274596 0.282240 0.292115 0.298739 0.304303 0.309383 0.309990 0.316037 0.318144 0.325804 0.331252 0.333993 0.336734 0.343722 0.350828 0.353546 0.357718 0.364476 0.367190 0.367697 0.371046 0.373109 0.378708 0.383523 0.385897 0.393890 0.399615 0.402581 0.405267 0.409742 0.409945 0.417399 0.423985 0.427415 0.433618 0.437485 0.440278 0.445782 0.457565 0.465402 0.468048 0.471886 0.479544 0.485560 0.497119 0.500140 0.503119 0.508275 0.519721 0.522497 0.528258 0.536467 0.540524 0.563571 0.569751 0.588347 0.604211 0.608313 0.619269 0.628519 0.630810 0.638821 0.648066 0.660474 0.667969 0.675248 0.685935 0.690432 0.719841 0.728245 0.730313 0.747576 0.755848 0.768985 0.780271 0.793059 0.801677 0.821455 0.833158 0.846534 0.858628 0.872424 0.880297 0.885118 0.894915 0.905436 0.921509 0.925099 0.925658 0.937544 0.939732 0.949967 0.973193 0.983229 0.992429 1.002885 1.005933 1.020624 1.024421 1.038074 1.038532 1.047458 1.054469 1.064922 1.068626 1.087997 1.090648 1.099854 1.107579 1.123344 1.130746 1.144828 1.152882 1.169886 1.183551 1.196006 1.201059 1.208691 1.216576 1.244198 1.252998 1.257237 1.275864 1.293362 1.297712 1.319912 1.380920 1.398104 1.427325 1.466245 1.495391 1.515771 1.547446 1.585262 1.626156 1.649843 1.717760 22.318106 22.381410 22.406252 22.503156 22.523020 22.546875 22.558972 22.565617 22.583350 22.588634 22.599945 22.631268 22.647510 22.656985 22.667467 22.688845 22.690277 22.696237 22.701167 22.714487 22.786001 22.797111 31.550546 31.560173 41.500061 41.543746</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.116113 29.117153 22.048789 22.049150 15.957413 15.958590 15.956966 15.958202 15.957454 15.954778 15.954551 15.957208 15.956057 15.957210 15.955162 15.956873 15.955573 15.955801 15.954517 15.954331 15.955855 15.955770 15.955447 15.956248 15.954855 15.954462 2.490399 2.824094 1.655266 1.776947 1.486141 1.490902 1.501309 1.502725 1.574416 1.459075 1.609728 1.627278 1.612961 1.611590 1.555420 1.556348 1.461031 1.573231 1.443841 1.421324 1.452616 1.470319 1.808202 1.277666 1.066397 1.161684 1.096174 1.183028 1.236425 1.187227 1.494480 1.430065 1.378143 1.247643 1.274005 1.227880 1.319403 1.287528 1.555771 1.184144 1.188860 1.216781 1.382452 1.219403 1.350131 1.304448 1.281131 1.289343 1.238552 1.298291 1.185237 1.075063 1.519343 1.921242 1.260148 1.270618 1.358718 1.369603 1.476488 1.477899 1.552037 2.304635 2.427211 1.165145 1.136889 1.223944 1.181754 1.703135 1.624170 2.261717 1.351621 1.450898 1.400088 1.408507 2.003041 1.275781 1.282307 1.333628 1.261925 1.320601 1.311748 1.291841 1.309232 1.237484 1.297410 1.363315 1.269726 1.209038 1.119567 1.167181 1.401174 1.181539 1.309527 1.176971 1.270807 1.413162 1.473465 1.382540 1.262533 1.261643 1.307054 1.459852 1.233755 1.192199 1.346400 1.309367 1.349694 1.446253 1.332211 1.534479 1.551708 1.293726 1.391897 1.552742 1.366416 1.354316 1.206160 1.349168 1.234984 1.375638 1.497240 1.240011 1.423666 1.330535 1.406900 1.616430 1.267427 1.328451 1.243493 1.807698 1.679853 1.547279 1.695240 1.460157 1.743650 1.765430 1.778634 1.961267 1.856985 1.872487 1.809510 1.702617 2.071012 1.727752 1.892668 1.884708 1.708102 1.887799 1.741361 1.921605 1.879363 1.855571 1.734411 1.611121 1.939619 1.834652 1.917253 1.791086 1.877316 1.907242 1.689347 2.032718 2.089853 2.023296 1.971155 2.139244 2.113116 1.901809 2.082097 1.931732 2.205539 1.994155 2.252080 1.948815 2.874068 2.216557 2.308564 1.838081 2.032973 2.052144 1.906546 1.980325 2.119313 2.136858 1.917281 2.606988 2.788282 2.677177 2.216448 2.455014 2.417612 2.153592 2.243127 2.283256 1.989182 2.555571 2.431267 2.624295 2.247428 2.340174 2.472568 2.353057 2.399184 2.476757 2.647978 2.701645 2.703708 2.739842 2.601387 2.802297 2.771820 2.763153 2.820263 2.928299 2.850780 2.881134 2.736769 2.961429 2.744142 2.949586 2.836431 2.976253 2.914899 2.938745 2.980272 2.744780 2.791650 2.843836 2.628436 2.744925 2.842726 2.879679 2.769835 2.776579 2.744298 2.809058 2.638156 2.656462 2.702080 2.695231 2.694842 2.724384 2.794543 2.582812 2.887407 2.656412 2.744347 2.954092 2.979647 2.766366 2.751993 2.757392 2.793921 2.761706 2.875765 2.945742 2.991567 2.959804 2.937873 2.997366 4.009055 4.195718 4.650449 5.368799 57.408584 57.406595 57.405841 57.391771 57.400646 57.411490 57.409080 57.407093 57.404603 57.406091 57.410294 57.387778 57.400656 57.394488 57.384628 57.392921 57.396264 57.391059 57.402228 57.384484 57.381557 57.385373 80.073233 80.071951 105.850205 105.841474</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.107880053699D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12236.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T01:13:11.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="316">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="316">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="316">1.13236 0.85931 0.95087 0.87409 1.04648 1.23130 1.16120 0.21968 0.43760 0.34656 1.13245 0.85923 0.97378 0.83126 1.23110 1.05049 1.13265 0.38217 0.28085 0.34007 1.15954 0.83070 0.83970 0.78683 0.91287 1.15999 0.89718 0.09987 0.35046 0.04873 1.15953 0.83071 0.83910 0.78524 0.92671 1.15035 0.89535 0.10217 0.36027 0.03929 1.17432 0.81411 0.72872 0.65739 0.89381 0.90372 0.83424 0.09795 0.16404 0.10890 1.17434 0.81414 0.73168 0.63403 0.85896 0.91870 0.84907 0.07775 0.17845 0.12718 1.17432 0.81407 0.72870 0.66691 0.85499 0.92923 0.84620 0.07190 0.18072 0.11417 1.17435 0.81411 0.73111 0.64451 0.88952 0.90520 0.82852 0.12423 0.16854 0.10027 1.17431 0.81406 0.72733 0.70220 0.83395 0.89894 0.90907 0.07548 0.25932 0.17436 1.17434 0.81420 0.73141 0.63803 0.82710 0.86906 0.93081 0.06078 0.13390 0.17103 1.17435 0.81380 0.75378 0.40894 0.83825 0.92529 0.83810 0.05774 -0.20194 0.04849 1.17422 0.81413 0.72653 0.63924 0.85366 0.90538 0.93525 0.10402 0.17240 0.18669 1.17435 0.81379 0.75327 0.41961 0.84638 0.91033 0.84445 0.02147 -0.17717 0.04299 1.17436 0.81396 0.75306 0.54056 0.85059 0.93317 0.84497 0.18824 0.17614 0.19015 1.17418 0.81407 0.71645 0.77170 0.91484 0.88033 0.91531 0.17934 0.13983 0.22857 1.17435 0.81397 0.75231 0.53313 0.85165 0.93823 0.84393 0.16486 0.16264 0.17034 1.17459 0.81392 0.80710 0.23053 0.88676 0.80454 0.77539 0.06177 0.12277 0.10015 1.17437 0.81411 0.75387 0.52260 0.84453 0.93736 0.84396 0.11561 0.10396 0.13428 1.17441 0.81390 0.76324 0.35571 0.83039 0.84509 0.90948 0.02616 -0.00362 -0.23026 1.17438 0.81411 0.75373 0.52618 0.85355 0.92164 0.84995 0.19507 -0.02673 0.20135 1.17434 0.81397 0.75077 0.55030 0.85053 0.87381 0.91387 0.17149 0.21807 0.09111 1.17436 0.81401 0.75251 0.54092 0.84262 0.85625 0.93168 0.14108 0.14900 0.20672 1.17438 0.81408 0.75439 0.51886 0.83883 0.85264 0.93153 0.11030 0.08927 0.17098 1.17438 0.81409 0.75424 0.51927 0.84495 0.86368 0.91471 0.17361 0.19498 -0.00853 1.17437 0.81413 0.75332 0.52847 0.85224 0.85976 0.91434 0.18922 0.13944 0.03565 1.17433 0.81433 0.75301 0.66145 0.72919 0.95289 0.96968 0.07491 0.17820 0.20241 0.51331 0.28785 0.51255 0.25328 0.51476 0.28723 0.51206 0.29327 0.50915 0.25416 0.51595 0.29262 0.51437 0.28132 0.51231 0.29174 0.51449 0.27853 0.51137 0.26868 0.50992 0.25847 0.51370 0.28180 0.50649 0.24287 0.49882 0.23938 0.52045 0.23476 0.50759 0.24916 0.50932 0.26407 0.51997 0.22244 0.51993 0.24904 0.51989 0.24883 0.51916 0.21802 0.52082 0.24741 0.52032 0.25186 0.52011 0.25108 0.52033 0.24843 0.51558 0.25290 0.51232 0.24695 0.51522 0.25041</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="54">-0.259451 -0.214020 -0.085864 -0.088740 -0.377207 -0.364313 -0.381212 -0.380370 -0.569029 -0.350663 0.343198 -0.511528 0.350518 -0.465208 -0.734605 -0.405413 0.222474 -0.244655 0.515523 -0.263221 -0.408245 -0.409157 -0.255263 -0.245375 -0.260950 -0.510391 0.198842 0.234178 0.198004 0.194669 0.236692 0.191436 0.204313 0.195943 0.206985 0.219951 0.231612 0.204501 0.250640 0.261791 0.244796 0.243251 0.226613 0.257586 0.231028 0.231274 0.262821 0.231767 0.227813 0.228802 0.231238 0.231514 0.240736 0.234370</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                  <atom elementType="C"
                        id="a13"
                        x3="3.61226551"
                        y3="-0.61488033"
                        z3="0.1664811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.39048113"
                        y3="-3.05754261"
                        z3="0.09330117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2325907"
                        y3="0.76840194"
                        z3="0.67789975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.64269763"
                        y3="-0.72322411"
                        z3="-0.80372125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.64701444"
                        y3="0.36584945"
                        z3="-0.19155756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.41023159"
                        y3="-3.14949181"
                        z3="-0.87916845"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.24911523"
                        y3="1.56313585"
                        z3="-0.19452745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.04533252"
                        y3="-1.97068397"
                        z3="-1.32820773"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.00851894"
                        y3="1.26048554"
                        z3="-1.55714647"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.57432882"
                        y3="2.67465608"
                        z3="0.37587448"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.11965091"
                        y3="2.0465949"
                        z3="-2.32849106"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.6890326"
                        y3="3.46379264"
                        z3="-0.3897269"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.45665215"
                        y3="3.15244827"
                        z3="-1.75076121"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.71684731"
                        y3="0.56393819"
                        z3="-1.46998839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.44642286"
                        y3="-2.56469581"
                        z3="0.45977565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.63324096"
                        y3="-1.61091725"
                        z3="-0.62207456"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.40486568"
                        y3="-0.40559152"
                        z3="3.40850634"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.60549693"
                        y3="-1.81445296"
                        z3="2.91727477"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.80745685"
                        y3="0.37177387"
                        z3="-0.44958414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.79116096"
                        y3="-1.05698726"
                        z3="-0.93205327"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.01551527"
                        y3="0.20394144"
                        z3="3.08964266"/>
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                        id="a34"
                        x3="-0.91571002"
                        y3="1.11926515"
                        z3="1.99074867"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.66272398"
                        y3="-2.86610257"
                        z3="1.97395834"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.35189743"
                        y3="-1.36616274"
                        z3="2.65324077"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81876377"
                        y3="0.62603686"
                        z3="1.7250746"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.01069712"
                        y3="1.39772426"
                        z3="0.33092695"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.91660648"
                        y3="-0.39280989"
                        z3="-1.19749546"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.42627262"
                        y3="-1.34469871"
                        z3="0.21038001"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.90102202"
                        y3="-3.9715491"
                        z3="0.45220681"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.79357123"
                        y3="0.69516011"
                        z3="1.6879522"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16001713"
                        y3="1.37121353"
                        z3="0.77587657"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.14206359"
                        y3="0.1927481"
                        z3="-1.14436126"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.7082891"
                        y3="-4.12670656"
                        z3="-1.2750164"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.84637158"
                        y3="-2.02108308"
                        z3="-2.07420348"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.50959859"
                        y3="0.40264542"
                        z3="-2.01834627"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.74148598"
                        y3="2.91892064"
                        z3="1.43289181"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.94717442"
                        y3="1.79348436"
                        z3="-3.38124079"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.17919847"
                        y3="4.3169083"
                        z3="0.07295923"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.23026193"
                        y3="3.76206838"
                        z3="-2.34868507"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.09432082"
                        y3="0.17636582"
                        z3="-2.42655903"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.68981099"
                        y3="1.66659144"
                        z3="-1.46947873"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.33901179"
                        y3="0.21875172"
                        z3="-0.62698219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216750</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.34334"
                        y3="0.01549"
                        z3="-1.35506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.13285"
                        y3="1.11699"
                        z3="0.68521"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.71253"
                        y3="-1.0106"
                        z3="1.40325"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.11411"
                        y3="-0.42935"
                        z3="1.07258"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.04599"
                        y3="-1.54024"
                        z3="0.24576"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.18009"
                        y3="-0.83681"
                        z3="2.57333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.21692"
                        y3="-0.60815"
                        z3="-0.1016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.33841"
                        y3="0.10865"
                        z3="2.22021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92133"
                        y3="-1.80339"
                        z3="1.72845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29806"
                        y3="0.41062"
                        z3="0.77462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.97976"
                        y3="-1.80985"
                        z3="0.62838"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.28789"
                        y3="-0.3097"
                        z3="-0.16203"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.61227"
                        y3="-0.61488"
                        z3="0.16648"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.39048"
                        y3="-3.05754"
                        z3="0.0933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23259"
                        y3="0.7684"
                        z3="0.6779"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6427"
                        y3="-0.72322"
                        z3="-0.80372"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.64701"
                        y3="0.36585"
                        z3="-0.19156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.41023"
                        y3="-3.14949"
                        z3="-0.87917"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.24912"
                        y3="1.56314"
                        z3="-0.19453"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.04533"
                        y3="-1.97068"
                        z3="-1.32821"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.00852"
                        y3="1.26049"
                        z3="-1.55715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.57433"
                        y3="2.67466"
                        z3="0.37587"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.11965"
                        y3="2.04659"
                        z3="-2.32849"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.68903"
                        y3="3.46379"
                        z3="-0.38973"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.45665"
                        y3="3.15245"
                        z3="-1.75076"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.71685"
                        y3="0.56394"
                        z3="-1.46999"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.44642"
                        y3="-2.5647"
                        z3="0.45978"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.63324"
                        y3="-1.61092"
                        z3="-0.62208"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.40487"
                        y3="-0.40559"
                        z3="3.40851"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6055"
                        y3="-1.81445"
                        z3="2.91728"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.80746"
                        y3="0.37177"
                        z3="-0.44958"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.79116"
                        y3="-1.05699"
                        z3="-0.93205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.01552"
                        y3="0.20394"
                        z3="3.08964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.91571"
                        y3="1.11926"
                        z3="1.99075"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.66272"
                        y3="-2.8661"
                        z3="1.97396"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3519"
                        y3="-1.36616"
                        z3="2.65324"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.81876"
                        y3="0.62604"
                        z3="1.72508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0107"
                        y3="1.39772"
                        z3="0.33093"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.91661"
                        y3="-0.39281"
                        z3="-1.19749"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.42627"
                        y3="-1.3447"
                        z3="0.21038"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.90102"
                        y3="-3.97155"
                        z3="0.45221"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.79357"
                        y3="0.69516"
                        z3="1.68795"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16002"
                        y3="1.37121"
                        z3="0.77588"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.14206"
                        y3="0.19275"
                        z3="-1.14436"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.70829"
                        y3="-4.12671"
                        z3="-1.27502"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.84637"
                        y3="-2.02108"
                        z3="-2.0742"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.5096"
                        y3="0.40265"
                        z3="-2.01835"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.74149"
                        y3="2.91892"
                        z3="1.43289"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.94717"
                        y3="1.79348"
                        z3="-3.38124"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.1792"
                        y3="4.31691"
                        z3="0.07296"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.23026"
                        y3="3.76207"
                        z3="-2.34869"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.09432"
                        y3="0.17637"
                        z3="-2.42656"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.68981"
                        y3="1.66659"
                        z3="-1.46948"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.33901"
                        y3="0.21875"
                        z3="-0.62698"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C22H28N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/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-20761.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=000216750-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216750</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 14 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000390 0.000074 0.061506 0.023579</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">-3.006482e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2285.6601387511</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H28N2O2</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="-6.090001"
                                 y3="-0.313897"
                                 z3="-1.567301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.028401"
                                 y3="-0.096579"
                                 z3="0.749871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.070517"
                                 y3="-1.3125"
                                 z3="0.917889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.815455"
                                 y3="-1.066154"
                                 z3="0.699876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.389471"
                                 y3="-1.442571"
                                 z3="-0.391655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.175111"
                                 y3="-1.750301"
                                 z3="2.014531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9148"
                                 y3="-0.630592"
                                 z3="-0.402271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.118825"
                                 y3="-0.922089"
                                 z3="2.004548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.390518"
                                 y3="-1.983949"
                                 z3="0.965054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.117856"
                                 y3="-0.359169"
                                 z3="0.697582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.424805"
                                 y3="-1.398252"
                                 z3="0.007096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.995606"
                                 y3="-0.783473"
                                 z3="-0.496338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.860632"
                                 y3="-0.039926"
                                 z3="0.086923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.016536"
                                 y3="-2.255998"
                                 z3="-0.955128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.278447"
                                 y3="0.95458"
                                 z3="1.082508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.884404"
                                 y3="0.397759"
                                 z3="-0.7935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.442738"
                                 y3="-0.357691"
                                 z3="-0.326135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.027207"
                                 y3="-1.804114"
                                 z3="-1.831706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.174573"
                                 y3="1.878189"
                                 z3="0.54551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.468227"
                                 y3="-0.465163"
                                 z3="-1.746324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.96799"
                                 y3="2.110753"
                                 z3="-0.836319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.343296"
                                 y3="2.560065"
                                 z3="1.472975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.960064"
                                 y3="3.000137"
                                 z3="-1.279161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.338499"
                                 y3="3.450429"
                                 z3="1.03678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.141388"
                                 y3="3.675683"
                                 z3="-0.346607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.532752"
                                 y3="0.028607"
                                 z3="-1.526322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.153893"
                                 y3="-2.514063"
                                 z3="-0.61983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.061609"
                                 y3="-1.062612"
                                 z3="-1.18118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.696168"
                                 y3="-1.606522"
                                 z3="2.980689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.090875"
                                 y3="-2.834683"
                                 z3="1.92276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.664968"
                                 y3="0.455137"
                                 z3="-0.314118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.422509"
                                 y3="-0.790653"
                                 z3="-1.370502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.792634"
                                 y3="-1.280072"
                                 z3="2.805356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.859294"
                                 y3="0.146251"
                                 z3="2.214224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.301319"
                                 y3="-3.081969"
                                 z3="0.7579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.759134"
                                 y3="-1.892849"
                                 z3="2.007941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.654701"
                                 y3="-0.617764"
                                 z3="1.628082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.990849"
                                 y3="0.753338"
                                 z3="0.69454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.62771"
                                 y3="-0.392983"
                                 z3="-1.460249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.968852"
                                 y3="-1.889332"
                                 z3="-0.570007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.677647"
                                 y3="-3.298008"
                                 z3="-1.011328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.867398"
                                 y3="0.422684"
                                 z3="1.95797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.10312"
                                 y3="1.596802"
                                 z3="1.457428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.232986"
                                 y3="1.435731"
                                 z3="-0.71926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.467578"
                                 y3="-2.488593"
                                 z3="-2.565221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.258977"
                                 y3="-0.09754"
                                 z3="-2.40986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.589844"
                                 y3="1.589971"
                                 z3="-1.572364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.482842"
                                 y3="2.385421"
                                 z3="2.547647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.816672"
                                 y3="3.164296"
                                 z3="-2.353678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.291261"
                                 y3="3.965063"
                                 z3="1.771878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.63788"
                                 y3="4.365642"
                                 z3="-0.689678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.856906"
                                 y3="0.002856"
                                 z3="-2.576078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.675703"
                                 y3="1.031261"
                                 z3="-1.089488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.0848"
                                 y3="-0.709905"
                                 z3="-0.920728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H28N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3361989 0.0954149 0.0866862</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= 22578 NPrTT= 114156 LenC2= 18809 LenP2D= 57462.</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= 316 RedAO= T EigKep= 5.67D-04 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 294 297 299 299 299 MxSgAt= 54 MxSgA2= 54.</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">-1113.16206610174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.19102124256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028955140820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.42414785552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233126612964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1112.59241535892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.831732496602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.50618008446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.913764725539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.57894142658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072761342128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58287031833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003928891747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58309013562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219817286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58312343572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033300106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58313749863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014062904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314186620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004367575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58313849340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003372801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314473232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006238924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314494514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314495206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314495236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314495234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.58314495244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</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">-1113.58314495</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">1.107880497054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.163275331228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.656151550470e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322546 IEndB=      322546 NGot=   402653184 MDV=   402447451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447451 LenY=   402347154</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652324 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 3.72D+02 7.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.26D+02 3.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 3.09D-01 3.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 9.56D-05 7.58D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.11D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 9.54D-13 6.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 9.92D-16 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 743 with 165 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 247.71 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">287.636 -30.608 227.544 -21.887 5.470 227.964</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.844 -48.788 409.230 -57.366 20.207 472.355</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">PT12534.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T02:05:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.80502 -18.75871 -13.98529 -13.98376 -10.02663 -9.94876 -9.92316 -9.91635 -9.91446 -9.91312 -9.91212 -9.91132 -9.91078 -9.90895 -9.90830 -9.90739 -9.90496 -9.90432 -9.90295 -9.90150 -9.90078 -9.90004 -9.89900 -9.89893 -9.89688 -9.89432 -1.00497 -0.92732 -0.85431 -0.81968 -0.78039 -0.76780 -0.71381 -0.70977 -0.69261 -0.68336 -0.66928 -0.66480 -0.65794 -0.63250 -0.61054 -0.58707 -0.57192 -0.54754 -0.54149 -0.53780 -0.52481 -0.50635 -0.49736 -0.48378 -0.45815 -0.45382 -0.44735 -0.43646 -0.42960 -0.42384 -0.41211 -0.41147 -0.40578 -0.40418 -0.40021 -0.39720 -0.39099 -0.38711 -0.38018 -0.37162 -0.36875 -0.36510 -0.35901 -0.35685 -0.35630 -0.34753 -0.34529 -0.33790 -0.32792 -0.31765 -0.31344 -0.30944 -0.30418 -0.30248 -0.30005 -0.29802 -0.29459 -0.29286 -0.28697 -0.28274 -0.27800 -0.25573 -0.22602 -0.22270 -0.21944 -0.21561 -0.21012 -0.16237 -0.16039</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.04301 -0.04053 -0.03850 -0.02890 -0.02764 0.04444 0.07364 0.07873 0.08618 0.09158 0.09367 0.09854 0.10164 0.10403 0.10792 0.11143 0.12025 0.12471 0.12899 0.13209 0.13221 0.13813 0.13945 0.13989 0.14211 0.14670 0.14980 0.15328 0.15506 0.16132 0.16389 0.16507 0.16930 0.17014 0.17111 0.17856 0.18248 0.18718 0.19238 0.19468 0.19828 0.19934 0.20160 0.20662 0.21351 0.22000 0.22252 0.22971 0.23289 0.23668 0.23780 0.24252 0.24876 0.25276 0.25570 0.26506 0.26557 0.26942 0.27461 0.28224 0.29211 0.29874 0.30433 0.30938 0.30997 0.31604 0.31813 0.32578 0.33125 0.33397 0.33671 0.34371 0.35085 0.35354 0.35773 0.36446 0.36720 0.36770 0.37104 0.37310 0.37871 0.38353 0.38590 0.39392 0.39961 0.40258 0.40526 0.40974 0.40993 0.41739 0.42400 0.42741 0.43359 0.43746 0.44028 0.44575 0.45758 0.46540 0.46805 0.47183 0.47955 0.48556 0.49712 0.50014 0.50312 0.50828 0.51974 0.52247 0.52827 0.53646 0.54055 0.56356 0.56974 0.58835 0.60423 0.60834 0.61927 0.62852 0.63082 0.63883 0.64809 0.66047 0.66800 0.67526 0.68593 0.69045 0.71984 0.72824 0.73033 0.74757 0.75582 0.76897 0.78028 0.79307 0.80169 0.82145 0.83317 0.84658 0.85865 0.87243 0.88034 0.88514 0.89493 0.90545 0.92151 0.92510 0.92566 0.93757 0.93975 0.95001 0.97320 0.98323 0.99243 1.00290 1.00594 1.02060 1.02443 1.03807 1.03853 1.04745 1.05448 1.06491 1.06862 1.08802 1.09065 1.09986 1.10761 1.12336 1.13074 1.14484 1.15288 1.16990 1.18356 1.19602 1.20106 1.20870 1.21658 1.24419 1.25300 1.25726 1.27586 1.29336 1.29774 1.31993 1.38093 1.39810 1.42731 1.46624 1.49540 1.51578 1.54747 1.58523 1.62613 1.64983 1.71776 22.31810 22.38141 22.40626 22.50316 22.52303 22.54688 22.55896 22.56561 22.58335 22.58865 22.59996 22.63128 22.64750 22.65699 22.66747 22.68885 22.69027 22.69625 22.70117 22.71449 22.78599 22.79711 31.55054 31.56020 41.50006 41.54375</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O N N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="54">-0.267248 -0.243824 -0.073909 -0.077117 -0.362063 -0.363557 -0.375437 -0.377960 -0.562472 -0.335403 0.346730 -0.512583 0.325492 -0.444650 -0.698610 -0.389896 0.235346 -0.243972 0.481210 -0.259448 -0.395265 -0.392289 -0.248556 -0.241134 -0.253138 -0.505656 0.187024 0.221238 0.197087 0.188169 0.220473 0.198463 0.206443 0.196302 0.200516 0.216465 0.239161 0.189983 0.251179 0.256200 0.238081 0.240135 0.222223 0.246850 0.227204 0.227852 0.250890 0.224308 0.222730 0.224684 0.226868 0.232922 0.241274 0.240679</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N C 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="26">-0.267248 -0.243824 -0.073909 -0.077117 0.046199 0.021700 0.043500 0.024785 -0.145490 0.093742 0.346730 -0.005204 0.325492 -0.206569 -0.236252 -0.143046 0.235346 -0.016768 0.481210 -0.031596 -0.144375 -0.167981 -0.025826 -0.016449 -0.026270 0.209219</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">1.40123518e-01 -1.56575578e-01 -4.44059226e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.87636189e+02 -3.06077628e+01 2.27544370e+02 -2.18869101e+01 5.47000613e+00 2.27963901e+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">-17.4171 -3.2718 -0.0004 0.0005 0.0006 5.3278 16.0692 18.0499 22.8819</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="156">13.5339 16.9074 22.7056 32.8937 36.6210 47.0174 51.4748 63.5554 72.0174 88.8945 104.4309 129.1517 143.4826 170.3833 183.9770 196.2901 210.4808 228.6343 252.1571 258.9160 275.5684 290.1913 314.5213 332.2804 344.5339 382.2971 400.1071 402.8700 429.5725 448.6608 455.8832 475.9447 483.4166 508.1005 559.9885 570.4107 605.9618 614.0312 618.2807 625.0242 666.7159 698.8526 723.2207 733.9480 745.4401 760.8191 782.8051 791.0799 793.6745 803.5840 843.3086 851.9635 854.2262 854.7971 881.6395 892.1558 926.3793 944.8515 951.3176 957.3644 976.6819 986.4183 989.0450 989.3958 992.6774 1001.1226 1020.9080 1027.9682 1045.1507 1047.8726 1057.7618 1076.1960 1081.3529 1092.4839 1104.8975 1112.9219 1124.4238 1130.6364 1132.9108 1145.0467 1148.0759 1165.2946 1169.7471 1172.5955 1182.3215 1189.5707 1190.1618 1192.5985 1199.6855 1205.8914 1223.0768 1236.6817 1260.6297 1275.5548 1279.0686 1293.3730 1301.3583 1306.7395 1309.8976 1332.7903 1334.8256 1341.5655 1359.4474 1372.3158 1378.3150 1383.8228 1390.7501 1398.6192 1422.0515 1436.0193 1438.4135 1441.9033 1447.9085 1452.8953 1454.1869 1456.4616 1462.4152 1464.7610 1466.2165 1474.6022 1479.9686 1483.7548 1487.4253 1587.3843 1591.3956 1610.1726 1614.2657 1645.3238 2836.3905 2848.0182 2857.6390 2861.8011 2874.3639 2895.6620 2960.1549 2975.8809 2995.0474 3003.8195 3017.0526 3029.9046 3040.1968 3041.9069 3047.6530 3049.0407 3074.8910 3104.9638 3110.1867 3111.8533 3116.3413 3120.5048 3133.6111 3136.6278 3144.6792 3148.1689 3158.9560 3159.8524</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         size="3"
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                        id="a41"
                        x3="2.901022"
                        y3="-3.971549"
                        z3="0.452207"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.793571"
                        y3="0.69516"
                        z3="1.687952"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.160017"
                        y3="1.371214"
                        z3="0.775877"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.142064"
                        y3="0.192748"
                        z3="-1.144361"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.708289"
                        y3="-4.126707"
                        z3="-1.275016"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.846372"
                        y3="-2.021083"
                        z3="-2.074203"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.509599"
                        y3="0.402645"
                        z3="-2.018346"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.741486"
                        y3="2.918921"
                        z3="1.432892"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.947174"
                        y3="1.793484"
                        z3="-3.381241"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.179198"
                        y3="4.316908"
                        z3="0.072959"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.230262"
                        y3="3.762068"
                        z3="-2.348685"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.094321"
                        y3="0.176366"
                        z3="-2.426559"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.689811"
                        y3="1.666591"
                        z3="-1.469479"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.339012"
                        y3="0.218752"
                        z3="-0.626982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28N2O2/c1-26-22(25)11-12-23-13-15-24(16-14-23)18-21-10-6-5-9-20(21)17-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,23,24,20,18,21,22,16,14,12,10,7,8,5,6,15,9,19,13,11,17,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.3,20.3,21.3,22.3,25.1/rA:54OO1NNCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s4;s9;s10;s11;s11;s13;s13;s1s2s12;s14;s15;s16s18;s19;s19;s21;s22;s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s16;s18;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
