<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222147</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-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="-5.14479"
                        y3="0.41433"
                        z3="-0.18588"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.05381"
                        y3="0.14476"
                        z3="-2.55932"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.52745"
                        y3="-1.79955"
                        z3="0.37632"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8501"
                        y3="-0.46292"
                        z3="2.19321"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.50204"
                        y3="-1.29755"
                        z3="0.94043"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.98038"
                        y3="-1.73396"
                        z3="0.56836"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.7498"
                        y3="0.53344"
                        z3="-0.23438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.00866"
                        y3="0.90477"
                        z3="-0.57321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.97876"
                        y3="0.81937"
                        z3="0.86007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.75146"
                        y3="0.53683"
                        z3="-0.27511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.59745"
                        y3="1.01146"
                        z3="0.69229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16147"
                        y3="0.43814"
                        z3="-1.55965"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.78704"
                        y3="0.63668"
                        z3="-1.71365"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44646"
                        y3="1.06223"
                        z3="-0.73684"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.61248"
                        y3="0.88499"
                        z3="2.20572"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.35495"
                        y3="0.34558"
                        z3="-0.04536"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.92242"
                        y3="-0.65732"
                        z3="1.00442"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76354"
                        y3="-0.31695"
                        z3="0.28154"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.14096"
                        y3="0.14835"
                        z3="-0.07596"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.52264"
                        y3="-0.03279"
                        z3="-3.89723"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.98755"
                        y3="0.59987"
                        z3="0.94447"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.58737"
                        y3="0.09053"
                        z3="-1.40239"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.66995"
                        y3="-0.81315"
                        z3="0.21306"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.04219"
                        y3="-2.87195"
                        z3="1.20616"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.28683"
                        y3="1.00857"
                        z3="0.62943"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.8890"
                        y3="0.49676"
                        z3="-1.70818"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.73632"
                        y3="0.95776"
                        z3="-0.69418"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.15294"
                        y3="-0.7127"
                        z3="0.12657"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.46587"
                        y3="-2.52432"
                        z3="1.57736"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.97894"
                        y3="1.23078"
                        z3="1.56429"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31142"
                        y3="0.55774"
                        z3="-2.68487"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.74366"
                        y3="1.80182"
                        z3="-1.48291"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.97003"
                        y3="1.36551"
                        z3="2.9555"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83814"
                        y3="-0.1315"
                        z3="2.57164"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.56325"
                        y3="1.43809"
                        z3="2.17904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.02118"
                        y3="1.34372"
                        z3="-0.79659"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.07393"
                        y3="0.89842"
                        z3="-4.25367"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.43154"
                        y3="-0.27495"
                        z3="-4.46345"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.81322"
                        y3="-0.86537"
                        z3="-3.91763"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.63605"
                        y3="0.62421"
                        z3="1.97774"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.93008"
                        y3="-0.28076"
                        z3="-2.18869"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.61317"
                        y3="-3.01635"
                        z3="2.08317"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.03727"
                        y3="-3.72443"
                        z3="0.50739"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.95035"
                        y3="1.36154"
                        z3="1.4185"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.2451"
                        y3="0.45014"
                        z3="-2.73663"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.75103"
                        y3="1.27406"
                        z3="-0.93615"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.54095"
                        y3="-1.40416"
                        z3="-0.63876"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.62265"
                        y3="-0.98466"
                        z3="1.08375"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.48981"
                        y3="0.30145"
                        z3="-0.14555"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.97668"
                        y3="-3.36673"
                        z3="2.05784"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.06568"
                        y3="-2.24096"
                        z3="0.69838"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.50471"
                        y3="-1.67118"
                        z3="2.27049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C22H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2384999999997</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/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26513.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=000222147.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222147</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 15 16 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 23 12 20 17 24 17 18 23 16 18 36 11 13 14 10 11 15 12 30 13 31 16 32 33 34 35 17 19 21 22 37 38 39 25 40 26 41 28 29 42 43 27 44 27 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4015 1.3934 1.3717 1.4504 1.3621 1.4708 1.2068 1.21 1.204 1.4201 1.4202 1.0229 1.3998 1.4065 1.4727 1.402 1.4047 1.4889 1.417 1.0914 1.3972 1.0843 1.348 1.0918 1.0981 1.1037 1.1003 1.5149 1.4972 1.4007 1.4007 1.0934 1.0979 1.094 1.398 1.0917 1.3974 1.09 1.4889 1.5118 1.1043 1.1051 1.3988 1.0897 1.3995 1.0894 1.0901 1.102 1.1004 1.1027 1.0961 1.1012 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 12 17 16 16 18 11 11 13 10 10 11 1 1 9 8 8 9 2 2 10 8 8 12 8 8 16 9 9 9 33 33 34 7 7 14 3 3 4 5 5 7 18 18 21 2 2 2 37 37 38 19 19 25 19 19 26 1 1 6 3 3 3 29 29 42 21 21 27 22 22 27 25 25 26 23 23 23 47 47 48 24 24 24 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">23 20 24 18 36 36 13 14 14 11 15 15 9 12 12 9 30 30 10 13 13 12 31 31 16 32 32 33 34 35 34 35 35 14 17 17 4 16 16 7 19 19 21 22 22 37 38 39 38 39 39 25 40 40 26 41 41 6 28 28 29 42 43 42 43 43 27 44 44 27 45 45 26 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">118.0278 117.399 117.6191 124.9977 116.0117 118.9871 120.981 120.5226 118.4951 118.2181 120.4049 121.3662 120.9295 117.7464 121.2361 120.7431 119.9516 119.2984 113.8707 126.1554 119.9738 118.8226 119.8269 121.3235 123.5085 114.6658 121.8182 112.7916 110.2485 111.5951 107.2343 107.5867 107.1185 121.5586 117.404 120.998 124.8892 108.5674 126.3785 121.9249 125.501 112.5729 118.8351 120.4303 120.7016 110.2881 101.5108 110.355 111.0676 112.0823 111.0612 119.4595 120.1406 120.3982 119.4766 120.3298 120.1886 122.8425 107.417 129.7322 109.6096 108.2757 100.2444 113.1995 113.5991 111.0152 120.084 119.8292 120.0859 120.076 119.9091 120.0144 120.1996 119.9104 119.8895 110.4082 110.9757 112.3745 107.3816 107.3446 108.1533 111.7019 112.0937 111.4901 107.0863 107.6639 106.5094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">23 23 10 10 20 20 12 12 12 24 24 17 17 17 18 18 36 36 16 16 36 36 13 13 14 14 11 11 14 14 11 11 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 1 1 9 9 2 2 10 10 8 8 32 32 7 7 14 14 5 5 7 7 18 18 22 22 18 18 21 21 19 19 40 40 19 19 41 41 1 1 1 6 6 6 3 3 3 42 42 42 43 43 43 21 21 44 44 22 22 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 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 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">10 10 23 23 12 12 20 20 20 17 17 24 24 24 16 16 16 16 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">9 12 6 28 10 13 37 38 39 4 16 29 42 43 14 17 14 17 5 19 5 19 9 30 9 30 12 31 12 31 16 32 16 32 1 12 1 12 8 30 8 30 33 34 35 33 34 35 2 13 2 13 8 31 8 31 7 17 7 17 3 4 3 4 21 22 21 22 25 40 25 40 26 41 26 41 27 44 27 44 27 45 27 45 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 26 46 26 46 25 46 25 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-83.3192 100.0508 5.1967 -175.7573 -177.3307 2.7413 -63.5356 178.6639 60.8423 0.6333 -174.9445 76.9435 -46.9784 -163.3039 -169.1618 13.1007 10.1491 -167.5884 0.1091 -179.504 -179.1829 1.204 1.6331 -179.3302 -177.9295 1.1072 -1.8559 -179.9899 177.7153 -0.4187 54.2033 -126.7792 -125.37 53.6475 -176.1429 0.3688 5.0343 -178.454 -0.8619 -179.9049 177.9489 -1.094 -164.8383 75.324 -43.5864 16.3766 -103.4611 137.6285 -3.944 175.9889 179.4369 -0.6302 -178.7295 -0.6245 1.3466 179.4515 -179.872 -2.2153 1.1789 178.8355 -102.8967 81.6088 79.3524 -96.1421 -66.4533 111.4722 113.1434 -68.9312 178.5484 -0.9774 0.6287 -178.8971 -178.3065 0.8787 -0.42 178.7651 -0.3829 179.9605 179.1417 -0.5149 -0.0348 179.7009 -179.2211 0.5146 115.3044 -125.7485 -4.5064 -65.7379 53.2092 174.4514 170.853 50.6649 -68.6381 -68.1576 171.6543 52.3513 59.65 -60.5381 -179.8411 -0.0658 -179.8008 179.5899 -0.1451 0.2766 -179.9884 -179.4588 0.2762</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 18882 LenP2D= 56983.</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= 336 RedAO= T EigKep= 3.66D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 24 out of a maximum of 257</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00066 0.00240 0.00317 0.00581 0.00646 0.00842 0.00943 0.01066 0.01115 0.01348 0.01427 0.01592 0.01702 0.01780 0.01805 0.01863 0.01918 0.01944 0.01977 0.02035 0.02049 0.02053 0.02073 0.02080 0.02093 0.02100 0.02105 0.02105 0.02106 0.02113 0.02134 0.02227 0.02540 0.03196 0.03615 0.03712 0.04731 0.04984 0.05440 0.05556 0.05640 0.05886 0.06696 0.07251 0.07346 0.07372 0.07594 0.09944 0.10607 0.11718 0.13819 0.14380 0.15723 0.15839 0.15948 0.15977 0.15987 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16007 0.16018 0.16037 0.16044 0.16071 0.16099 0.16380 0.16706 0.21376 0.21996 0.22013 0.22854 0.23197 0.23287 0.23528 0.23610 0.23617 0.24624 0.24836 0.24868 0.24941 0.24990 0.25010 0.25048 0.25074 0.25167 0.25333 0.25480 0.26361 0.27287 0.27637 0.30094 0.31223 0.31981 0.33088 0.33203 0.33275 0.33379 0.33433 0.33504 0.33550 0.33621 0.33660 0.33692 0.33811 0.33865 0.33902 0.33926 0.34184 0.34341 0.34404 0.34584 0.34619 0.34657 0.34811 0.34837 0.34858 0.34889 0.35194 0.35507 0.35953 0.38590 0.39812 0.41429 0.41691 0.41856 0.42368 0.42889 0.43900 0.44152 0.44903 0.45021 0.45258 0.45619 0.45776 0.45857 0.45880 0.46435 0.47608 0.48768 0.51034 0.52674 0.59561 0.83691 1.00801 1.02177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.78054650D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00158370 0.00000174 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000010 0.008411 0.001584</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">-2.285591e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 12 13 14 14 15 15 15 16 18 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">10 23 12 20 17 24 17 18 23 16 18 36 11 13 14 10 11 15 12 30 13 31 16 32 33 34 35 17 19 21 22 37 38 39 25 40 26 41 28 29 42 43 27 44 27 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4258 1.425 1.3983 1.4644 1.3817 1.498 1.2537 1.269 1.2423 1.4176 1.3993 1.0215 1.4213 1.4247 1.4716 1.4111 1.4144 1.5159 1.421 1.0933 1.409 1.0947 1.372 1.1017 1.1026 1.1063 1.1044 1.5163 1.504 1.419 1.4208 1.1076 1.0996 1.1067 1.4095 1.0947 1.4117 1.0974 1.5104 1.5311 1.1038 1.1014 1.4151 1.0953 1.4142 1.0954 1.0955 1.1047 1.0996 1.1024 1.1062 1.1036 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 12 17 16 16 18 11 11 13 10 10 11 1 1 9 8 8 9 2 2 10 8 8 12 8 8 16 9 9 9 33 33 34 7 7 14 3 3 4 5 5 7 18 18 21 2 2 2 37 37 38 19 19 25 19 19 26 1 1 6 3 3 3 29 29 42 21 21 27 22 22 27 25 25 26 23 23 23 47 47 48 24 24 24 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">23 20 24 18 36 36 13 14 14 11 15 15 9 12 12 9 30 30 10 13 13 12 31 31 16 32 32 33 34 35 34 35 35 14 17 17 4 16 16 7 19 19 21 22 22 37 38 39 38 39 39 25 40 40 26 41 41 6 28 28 29 42 43 42 43 43 27 44 44 27 45 45 26 46 46 47 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">118.8122 117.458 116.2667 125.1879 116.6242 118.1805 118.7805 123.555 117.6251 118.3664 120.1579 121.4755 118.8625 119.415 121.5303 121.485 120.0625 118.423 115.5849 125.2065 119.2011 120.5883 119.0808 120.3193 129.0389 114.7604 116.1995 110.8331 110.9956 111.328 108.1056 108.6244 106.8017 119.9095 115.5477 124.3856 125.195 110.4876 124.2284 121.4536 122.3429 116.1946 116.9895 123.8504 119.1417 111.2733 105.109 111.0656 109.6607 109.847 109.7817 120.4696 118.0834 121.4466 120.3366 121.2234 118.3944 123.3751 109.0362 127.5885 111.3601 108.0117 102.9843 111.8966 112.0365 110.1337 120.1267 119.8417 120.0316 120.132 119.8171 120.0483 119.7834 120.1909 120.0236 109.1039 109.8939 110.6232 109.2966 107.4333 110.4372 109.3738 110.908 111.0017 108.2827 108.2005 108.9931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">23 23 10 10 20 20 12 12 12 24 24 17 17 17 18 18 36 36 16 16 36 36 13 13 14 14 11 11 14 14 11 11 13 13 11 11 15 15 10 10 15 15 10 10 10 11 11 11 1 1 9 9 2 2 10 10 8 8 32 32 7 7 14 14 5 5 7 7 18 18 22 22 18 18 21 21 19 19 40 40 19 19 41 41 1 1 1 6 6 6 3 3 3 42 42 42 43 43 43 21 21 44 44 22 22 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 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 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">10 10 23 23 12 12 20 20 20 17 17 24 24 24 16 16 16 16 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">9 12 6 28 10 13 37 38 39 4 16 29 42 43 14 17 14 17 5 19 5 19 9 30 9 30 12 31 12 31 16 32 16 32 1 12 1 12 8 30 8 30 33 34 35 33 34 35 2 13 2 13 8 31 8 31 7 17 7 17 3 4 3 4 21 22 21 22 25 40 25 40 26 41 26 41 27 44 27 44 27 45 27 45 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 26 46 26 46 25 46 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-116.8088 68.1498 9.424 -170.7327 -174.6251 6.3815 -64.2095 177.164 58.5011 -7.6799 175.6373 86.7961 -36.45 -152.9642 -162.5515 21.8081 18.4547 -157.1857 -1.0469 -179.9857 177.9325 -1.0063 2.3506 -175.6426 -179.9929 2.0139 -1.9994 179.2369 -179.7952 1.4411 25.8833 -154.5447 -156.435 23.137 -175.9879 -1.0558 3.8966 178.8288 -0.8424 177.1827 179.2746 -2.7003 -174.1744 65.6806 -53.1501 5.7065 -114.4386 126.7307 -2.7667 176.2912 -177.6715 1.3864 179.1397 -2.1119 0.1797 178.9282 -172.527 2.7059 7.9061 -176.861 -110.3793 72.8993 74.2003 -102.5211 -18.1921 160.2332 160.7364 -20.8383 179.6095 -0.1521 1.1068 -178.6548 -179.2868 -1.7849 -0.8934 176.6085 -0.4707 179.5783 179.2827 -0.6683 0.0451 179.4612 -177.5266 1.8896 73.2043 -166.9775 -44.7723 -106.9608 12.8574 135.0625 172.5174 53.1564 -68.1653 -66.4835 174.1555 52.8337 57.773 -61.588 177.0902 -0.3901 -179.8652 179.5608 0.0857 0.6016 -179.9224 -178.8132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.144787"
                                 y3="0.414331"
                                 z3="-0.18588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.053813"
                                 y3="0.144762"
                                 z3="-2.559315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.527447"
                                 y3="-1.799548"
                                 z3="0.376321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.850102"
                                 y3="-0.462919"
                                 z3="2.193209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.502037"
                                 y3="-1.297552"
                                 z3="0.940428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.980378"
                                 y3="-1.733964"
                                 z3="0.568355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.749801"
                                 y3="0.533443"
                                 z3="-0.234381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.008658"
                                 y3="0.904765"
                                 z3="-0.573211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.978758"
                                 y3="0.819366"
                                 z3="0.860074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.751464"
                                 y3="0.536833"
                                 z3="-0.275114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.597454"
                                 y3="1.01146"
                                 z3="0.692285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.16147"
                                 y3="0.438142"
                                 z3="-1.559646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.787043"
                                 y3="0.636677"
                                 z3="-1.713646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.446458"
                                 y3="1.062231"
                                 z3="-0.736835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.612483"
                                 y3="0.884988"
                                 z3="2.205724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.354947"
                                 y3="0.345579"
                                 z3="-0.045355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.922423"
                                 y3="-0.657319"
                                 z3="1.004417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.763542"
                                 y3="-0.316953"
                                 z3="0.281541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.140963"
                                 y3="0.148346"
                                 z3="-0.075962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.522643"
                                 y3="-0.032788"
                                 z3="-3.897234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.987549"
                                 y3="0.599873"
                                 z3="0.944465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.587372"
                                 y3="0.09053"
                                 z3="-1.402393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.669955"
                                 y3="-0.813153"
                                 z3="0.213058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.042188"
                                 y3="-2.871945"
                                 z3="1.206159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.286826"
                                 y3="1.008574"
                                 z3="0.629433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.889003"
                                 y3="0.496761"
                                 z3="-1.708176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.736318"
                                 y3="0.957756"
                                 z3="-0.694178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.152941"
                                 y3="-0.712696"
                                 z3="0.12657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.465866"
                                 y3="-2.52432"
                                 z3="1.577359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.97894"
                                 y3="1.230777"
                                 z3="1.564289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.311423"
                                 y3="0.557742"
                                 z3="-2.68487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.743664"
                                 y3="1.801815"
                                 z3="-1.482912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.970028"
                                 y3="1.365511"
                                 z3="2.9555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838143"
                                 y3="-0.131495"
                                 z3="2.571636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.563254"
                                 y3="1.438092"
                                 z3="2.179038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.021183"
                                 y3="1.343716"
                                 z3="-0.796593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.073929"
                                 y3="0.898417"
                                 z3="-4.25367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.431544"
                                 y3="-0.274945"
                                 z3="-4.463448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.813215"
                                 y3="-0.865367"
                                 z3="-3.917631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.636049"
                                 y3="0.624207"
                                 z3="1.977744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.93008"
                                 y3="-0.28076"
                                 z3="-2.188689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.613165"
                                 y3="-3.016349"
                                 z3="2.083172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.037268"
                                 y3="-3.724427"
                                 z3="0.507389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.950347"
                                 y3="1.361543"
                                 z3="1.418503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.245097"
                                 y3="0.45014"
                                 z3="-2.736627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.751025"
                                 y3="1.274062"
                                 z3="-0.936152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.540953"
                                 y3="-1.404164"
                                 z3="-0.638756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.622655"
                                 y3="-0.984661"
                                 z3="1.083749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.489812"
                                 y3="0.30145"
                                 z3="-0.145553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.976681"
                                 y3="-3.366728"
                                 z3="2.05784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.065681"
                                 y3="-2.240959"
                                 z3="0.69838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.504706"
                                 y3="-1.671175"
                                 z3="2.270487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4002897 0.0684674 0.0639901</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.06606 -0.04936 -0.04777 -0.03733 -0.03285 -0.02163 -0.01778 0.01052 0.03929 0.05722 0.07867 0.08230 0.08628 0.08823 0.09051 0.09759 0.09897 0.11035 0.11727 0.12340 0.12428 0.13272 0.13472 0.13845 0.14423 0.14543 0.14749 0.14815 0.15195 0.15934 0.16074 0.16606 0.16995 0.17396 0.17505 0.18015 0.18393 0.18499 0.19011 0.19666 0.19891 0.20145 0.20532 0.21273 0.21500 0.21928 0.22437 0.22960 0.23501 0.23857 0.24337 0.24856 0.25337 0.25415 0.25516 0.26453 0.26947 0.27315 0.27732 0.27819 0.28028 0.28828 0.29037 0.29365 0.30086 0.30567 0.31166 0.31648 0.32049 0.32635 0.32762 0.33238 0.33670 0.34461 0.34822 0.35111 0.35646 0.35913 0.36571 0.36830 0.37335 0.37687 0.38107 0.38692 0.38920 0.39300 0.39540 0.39998 0.41111 0.41136 0.41889 0.42117 0.42297 0.44009 0.44626 0.44706 0.44905 0.45677 0.46114 0.47146 0.47377 0.48086 0.48218 0.48417 0.49578 0.50548 0.51196 0.52743 0.53711 0.53882 0.55311 0.55952 0.56182 0.57524 0.58422 0.58858 0.59851 0.60749 0.61280 0.61735 0.62672 0.63599 0.64031 0.65453 0.65826 0.67244 0.67463 0.68061 0.69858 0.70155 0.71518 0.73244 0.73627 0.73995 0.74976 0.77448 0.78708 0.80238 0.82235 0.82469 0.83385 0.83943 0.84612 0.85465 0.85752 0.87873 0.88321 0.89155 0.89860 0.90323 0.90721 0.91095 0.92073 0.92711 0.92794 0.95479 0.96436 0.97052 0.98964 0.99923 1.01164 1.01751 1.02872 1.03686 1.04753 1.06468 1.06901 1.07672 1.08102 1.09161 1.10353 1.10727 1.11728 1.12490 1.12650 1.15041 1.15476 1.16393 1.17333 1.17467 1.19020 1.19727 1.20626 1.23044 1.25683 1.26614 1.27912 1.30313 1.31570 1.32054 1.34194 1.35033 1.40603 1.44063 1.47201 1.48917 1.68848 1.70534 1.76324 1.77710 1.81384 1.83557 22.28343 22.32763 22.38196 22.45401 22.50471 22.51234 22.51942 22.54502 22.56966 22.57764 22.58034 22.61011 22.61631 22.65189 22.65490 22.66068 22.66875 22.70071 22.73333 22.73697 22.78323 22.82987 31.49027 41.53753 41.54074 41.55736 41.57055 41.57439 41.58349</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2809 2.5574 -4.5607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2363</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.5315 -171.5248 -152.5702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9500 -6.3699 1.7346</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3440 -18.6493 0.3053 13.9500 -6.3699 1.7346</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.7734 27.4022 -43.5918 -2.5596 83.2533 -17.9417 -27.6735 19.8534 14.8084 -3.9002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15018.2097 -1411.8525 -2030.2663 226.7240 -286.7224 -517.2740 214.2285 27.9317 250.0752 -3485.4625 -3038.1859 -599.5947 215.5451 -17.1125 -119.8135</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="-5.343387"
                                 y3="0.448656"
                                 z3="-0.254194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.236873"
                                 y3="0.474205"
                                 z3="-2.745151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.703527"
                                 y3="-1.864652"
                                 z3="1.160941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.227347"
                                 y3="0.012689"
                                 z3="2.456649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.680115"
                                 y3="-1.149342"
                                 z3="1.129233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.59534"
                                 y3="-1.743379"
                                 z3="-1.062213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.702167"
                                 y3="0.401976"
                                 z3="-0.305488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.108681"
                                 y3="0.488722"
                                 z3="-0.630873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.134399"
                                 y3="0.434937"
                                 z3="0.788167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.923818"
                                 y3="0.409954"
                                 z3="-0.381192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.727788"
                                 y3="0.483229"
                                 z3="0.648442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.337404"
                                 y3="0.454514"
                                 z3="-1.674733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.93387"
                                 y3="0.49555"
                                 z3="-1.792192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.348694"
                                 y3="0.537913"
                                 z3="-0.829046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.793955"
                                 y3="0.41273"
                                 z3="2.152933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.34957"
                                 y3="0.118751"
                                 z3="0.010496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.118457"
                                 y3="-0.55992"
                                 z3="1.346628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.812335"
                                 y3="-0.242126"
                                 z3="0.251849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.159715"
                                 y3="0.22045"
                                 z3="-0.230573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.679313"
                                 y3="0.398309"
                                 z3="-4.097122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.277708"
                                 y3="-0.090243"
                                 z3="0.586246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.367869"
                                 y3="0.910484"
                                 z3="-1.455026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.104443"
                                 y3="-0.665761"
                                 z3="-0.711749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.534131"
                                 y3="-2.689152"
                                 z3="2.400078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.575619"
                                 y3="0.300869"
                                 z3="0.20018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.668815"
                                 y3="1.297863"
                                 z3="-1.842962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.775131"
                                 y3="0.999979"
                                 z3="-1.013894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.570833"
                                 y3="-0.304836"
                                 z3="-0.685947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.864296"
                                 y3="-2.515293"
                                 z3="2.998746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.11697"
                                 y3="0.54985"
                                 z3="1.552795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.462219"
                                 y3="0.512542"
                                 z3="-2.779974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.669236"
                                 y3="0.967191"
                                 z3="-1.79174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.045458"
                                 y3="0.541252"
                                 z3="2.952347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.318603"
                                 y3="-0.546146"
                                 z3="2.32409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.550635"
                                 y3="1.211787"
                                 z3="2.246442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.867313"
                                 y3="1.147275"
                                 z3="-0.98431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.056764"
                                 y3="1.285475"
                                 z3="-4.325452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.551732"
                                 y3="0.37643"
                                 z3="-4.766143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.082228"
                                 y3="-0.523953"
                                 z3="-4.229965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.099988"
                                 y3="-0.641909"
                                 z3="1.514934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.535428"
                                 y3="1.119413"
                                 z3="-2.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.325887"
                                 y3="-2.400541"
                                 z3="3.112954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.704548"
                                 y3="-3.715794"
                                 z3="2.03943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.430397"
                                 y3="0.06173"
                                 z3="0.84186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.820612"
                                 y3="1.821651"
                                 z3="-2.79292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.783754"
                                 y3="1.302543"
                                 z3="-1.316061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.785486"
                                 y3="0.395199"
                                 z3="-1.513155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.181416"
                                 y3="-1.210978"
                                 z3="-0.809077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.828056"
                                 y3="0.207654"
                                 z3="0.255568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.000607"
                                 y3="-3.234841"
                                 z3="3.827764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.643664"
                                 y3="-2.70792"
                                 z3="2.241443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.998325"
                                 y3="-1.49728"
                                 z3="3.400738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3434882 0.0653562 0.0578517</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= 312 314 314 314 315 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 18458 LenP2D= 55238.</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= 336 RedAO= T EigKep= 3.59D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 314 314 314 314 315 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.88759506601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.72486315623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.162731909777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.25428869744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.529425541209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.33241219759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078123500155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.48593312815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153520930561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49338236529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007449237138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49530250547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001920140182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49554127251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238767040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49558668361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045411094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49559216746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005483857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49580342294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211255479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581185177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008428826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49580990047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001951297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581216787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002267396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581221058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581221168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581221196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.49581221195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1356.49581221</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">1.351588133477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.568235870680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.160659789008e+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=      361374 IEndB=      361374 NGot=   939524096 MDV=   939292595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292595 LenY=   939179258</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">1.10527994e-01 1.00614916e+00 -1.79431707e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003180060 0.015405086 -0.004673573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009871210 -0.003077555 -0.004967671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490139 -0.001969096 -0.017900628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652169 0.014873220 0.067445526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013202646 -0.060736552 0.043577001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032987534 -0.054341737 0.019043773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001213071 -0.002485911 0.002857016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010283561 0.001964314 -0.000813081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001465310 0.000814797 -0.003114957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016241462 0.004590841 0.000295218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259263 -0.000179981 0.006315497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004838457 0.002778891 0.010674207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020054 0.001512661 -0.001390689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011255556 0.007157843 -0.006645612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007182420 0.000282725 0.011892519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019669045 -0.002097952 0.004434227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007228630 -0.004472930 -0.055432552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000342216 0.061978142 -0.043282056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008892376 -0.003172176 0.004049641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013981246 -0.001999980 0.000927003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401716 -0.000379721 0.009316153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004867567 -0.000426427 -0.006711375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032414186 0.040991449 -0.013818017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866608 -0.008975715 -0.003659073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005584481 0.003235759 0.008639702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004441671 -0.000156607 -0.010024899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010722715 0.003383234 -0.003618178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020667630 0.000153152 -0.000588181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011366935 0.003716861 0.002270563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000659433 0.001382966 0.000921309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936402 -0.000955994 -0.005485514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006816900 0.000912884 -0.004804149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561210 0.001203930 0.000373951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001215440 -0.002005667 0.001208128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320435 0.000987474 0.000057180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273230 -0.000650582 0.000593054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004991216 0.005099098 -0.005786340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255251 -0.000838940 -0.007804152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006296141 -0.004757427 -0.003465587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001360139 -0.000312326 0.001938536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002670500 -0.001536781 -0.002667860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124734 -0.001756381 0.000771984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002784374 -0.003132207 0.006634939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397452 0.001454789 0.002680746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509126 -0.000337063 -0.003915018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575047 0.001079844 -0.000899480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618373 -0.003030920 -0.000305104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153785 -0.002983958 0.002063803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993138 -0.001232170 0.000462188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111811 -0.005785602 0.002671144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292329 -0.001628926 -0.002704909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810252 0.000457322 0.002363648</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067445526</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014107344</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52390782873</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392363887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015810132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392347466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392369564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392371027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392371592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392371620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52392371622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1356.52392372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350074270980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.414245176774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084477049152e+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=      361374 IEndB=      361374 NGot=   939524096 MDV=   939292595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292595 LenY=   939179258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="336">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="336">-18.806469 -18.798249 -18.796513 -18.760963 -18.753820 -18.745719 -14.054790 -10.031746 -10.030653 -10.014650 -9.970821 -9.966925 -9.960485 -9.955037 -9.945995 -9.935229 -9.931062 -9.925151 -9.925049 -9.924580 -9.921201 -9.920949 -9.919998 -9.918994 -9.909242 -9.907122 -9.899467 -9.890487 -9.885553 -1.009531 -1.001266 -0.974270 -0.960789 -0.937186 -0.923562 -0.872876 -0.794615 -0.787802 -0.739348 -0.711874 -0.703078 -0.697544 -0.692239 -0.688660 -0.671829 -0.638404 -0.625781 -0.612655 -0.601557 -0.573502 -0.561888 -0.558426 -0.541115 -0.534814 -0.514559 -0.504019 -0.488581 -0.473989 -0.465594 -0.451654 -0.443604 -0.437622 -0.423197 -0.420228 -0.416135 -0.414363 -0.410183 -0.406826 -0.401654 -0.399484 -0.393797 -0.390506 -0.388553 -0.384094 -0.382344 -0.373052 -0.371372 -0.364142 -0.361349 -0.352559 -0.346412 -0.342038 -0.339965 -0.337453 -0.331991 -0.330080 -0.327584 -0.319076 -0.316543 -0.315746 -0.308900 -0.298897 -0.288688 -0.284528 -0.275865 -0.264297 -0.247992 -0.244691 -0.240474 -0.235733 -0.227831 -0.223261 -0.216588 -0.202324 -0.182636 -0.091126 -0.065272 -0.053463 -0.045282 -0.039341 -0.028139 -0.004453 0.016085 0.029558 0.042172 0.068862 0.075227 0.082290 0.086220 0.087197 0.093210 0.098514 0.100534 0.109502 0.115229 0.118442 0.125334 0.128934 0.130181 0.138215 0.141626 0.143734 0.146986 0.153133 0.156556 0.161616 0.163573 0.165627 0.169773 0.171716 0.173348 0.182401 0.182972 0.187336 0.190641 0.194844 0.197835 0.202048 0.205529 0.209602 0.212674 0.219782 0.225746 0.229733 0.233819 0.242476 0.245366 0.247982 0.252002 0.262872 0.263969 0.265097 0.266118 0.268867 0.272084 0.273677 0.279349 0.282383 0.290266 0.291828 0.299772 0.303028 0.305838 0.312980 0.317635 0.323125 0.324151 0.332036 0.335437 0.339881 0.345224 0.352228 0.355379 0.360303 0.363055 0.369082 0.370521 0.373336 0.373667 0.382371 0.384907 0.390263 0.393089 0.395125 0.399983 0.402627 0.407518 0.414756 0.421132 0.424183 0.431535 0.437596 0.440549 0.442567 0.451004 0.457907 0.468284 0.471504 0.477896 0.487579 0.490832 0.504258 0.513140 0.518874 0.523601 0.534807 0.546304 0.549845 0.559003 0.571452 0.574732 0.582158 0.597139 0.600987 0.611293 0.613814 0.621341 0.635233 0.642331 0.651992 0.654067 0.669018 0.673166 0.682238 0.693756 0.704759 0.719804 0.725931 0.738474 0.759330 0.767359 0.782655 0.803961 0.814682 0.820144 0.830370 0.838831 0.859180 0.863465 0.869051 0.872358 0.883292 0.884860 0.892981 0.896638 0.910344 0.917955 0.922282 0.930896 0.932999 0.953096 0.965242 0.966152 0.975499 0.999688 1.004251 1.017005 1.029868 1.033197 1.039958 1.050751 1.053158 1.071407 1.075647 1.082220 1.090738 1.094189 1.097771 1.105949 1.118721 1.133324 1.136487 1.149441 1.152405 1.165449 1.177227 1.179909 1.191282 1.212663 1.248126 1.256971 1.283533 1.292928 1.294540 1.307518 1.317539 1.354267 1.387738 1.439249 1.469411 1.483853 1.671838 1.705178 1.751398 1.758542 1.800415 1.826052 22.268244 22.317993 22.370353 22.463600 22.485537 22.499862 22.511811 22.537924 22.553404 22.576274 22.588659 22.601964 22.612373 22.630408 22.641964 22.651642 22.662413 22.686160 22.735705 22.742937 22.759564 22.817166 31.489151 41.529537 41.530344 41.548694 41.559749 41.570733 41.578723</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">29.115170 29.116320 29.115256 29.116744 29.116566 29.116960 22.044381 15.958591 15.955624 15.956576 15.954817 15.955367 15.954373 15.958248 15.959495 15.953764 15.954898 15.955728 15.954753 15.956194 15.955695 15.954575 15.953696 15.954466 15.953008 15.954876 15.952915 15.955858 15.956707 2.481022 2.470630 2.563209 2.441548 2.816496 2.814342 2.156065 1.511388 1.570252 1.662494 1.620497 1.638908 1.609318 1.613947 1.569175 1.665634 1.661213 1.467203 1.647620 1.692895 1.629622 1.550229 1.513274 1.682953 1.641981 1.526610 1.450115 1.502948 1.399681 1.566505 1.413495 1.485089 1.627301 1.472329 1.412313 1.449066 1.320887 1.666881 1.291053 1.638393 1.473044 1.562055 1.211673 1.335796 1.436520 1.580241 1.318706 1.265660 1.942849 1.303857 1.452759 1.444646 1.325555 1.434216 1.176124 1.409375 1.425891 1.502917 1.594574 1.449919 1.474875 1.682634 1.533501 2.145953 1.927188 1.655025 2.302157 2.087388 1.291916 1.507471 1.870571 2.355819 2.107106 2.381251 1.674423 1.717282 1.674269 1.737295 1.429880 2.242249 2.128811 1.605713 1.804977 1.901110 2.025545 1.468695 1.918935 2.037420 1.383275 1.221585 1.442373 1.662743 1.505700 1.291158 1.484905 1.423810 1.157952 1.288713 1.240858 1.480544 1.256596 1.202168 1.338182 1.443354 2.114724 1.431403 1.539188 1.325068 1.334619 1.355205 1.140122 1.481448 1.634634 1.347868 1.480546 1.464619 1.429475 1.331358 1.280789 1.714909 1.486353 1.491823 1.211581 1.759407 1.497037 1.671704 1.541328 1.680641 1.264264 1.318122 1.465066 1.662760 1.845185 1.582549 1.482294 1.541381 1.435776 1.469557 1.696420 1.439176 1.445927 1.591672 1.701181 1.493129 1.641559 1.831973 1.628356 1.559686 1.575437 1.508913 1.733502 2.156811 1.699535 1.947081 1.958992 1.650145 1.934448 2.197910 1.706423 2.091663 1.769836 2.132274 1.844058 1.910996 1.949163 1.912679 2.121628 1.833478 1.979768 1.950186 1.947214 2.060820 2.221254 1.954036 1.814813 2.235214 2.275991 2.287909 1.711562 1.850396 2.040442 2.272182 2.654413 1.949996 2.700557 2.732317 2.127802 2.410696 1.953380 2.098362 2.243154 2.497371 2.035955 2.296604 2.529684 3.152130 2.399670 2.985652 2.254252 2.345684 2.266281 1.987824 2.405219 2.344301 2.345480 2.551038 2.190250 2.466212 2.502248 2.408792 2.473891 2.542214 2.448108 2.638965 2.794886 2.614239 2.750147 2.740348 2.816835 2.846210 2.985436 2.694881 2.900665 2.785151 2.858842 2.699993 2.852839 2.862131 2.772121 2.862230 2.708698 2.868814 2.743165 2.756863 2.905849 2.879424 2.756752 2.712008 3.027159 2.918998 2.743854 2.665681 2.746095 2.835250 2.686733 2.683722 2.725728 2.763119 2.690881 2.646619 2.693251 2.804958 2.699245 2.869171 2.884526 2.984172 2.864090 2.820191 2.785469 2.888962 2.782430 2.977638 2.840757 2.991804 2.738543 2.782903 2.810841 2.919117 2.891340 3.809038 2.923271 3.061141 5.150633 5.158905 5.293056 5.359693 5.404564 5.319133 57.409980 57.409050 57.405838 57.407507 57.408993 57.407841 57.390808 57.405649 57.401461 57.402104 57.399441 57.400095 57.397156 57.384443 57.391254 57.389983 57.396495 57.399024 57.400553 57.395878 57.381180 57.386672 80.072240 105.843927 105.847003 105.844457 105.841071 105.841310 105.841151</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.350074270980D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20395.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 02:49:59 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                            dataType="xsd:double"
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.465886,-15.8955069,2.4296209,2.9623479,-8.3443427,-11.0701747</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H23N1O6)]</scalar>
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                         size="3"
                         units="nonsi:debye">0.3418723 0.9537008 -1.5477453</array>
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                        z3="-1.67473325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93386996"
                        y3="0.49554975"
                        z3="-1.79219187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.34869436"
                        y3="0.5379134"
                        z3="-0.82904615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.79395459"
                        y3="0.4127298"
                        z3="2.15293295"/>
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                        id="a16"
                        x3="1.34957041"
                        y3="0.1187508"
                        z3="0.01049598"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.11845695"
                        y3="-0.55992044"
                        z3="1.34662831"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.81233461"
                        y3="-0.24212633"
                        z3="0.25184945"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.15971468"
                        y3="0.22044957"
                        z3="-0.23057342"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.67931295"
                        y3="0.39830942"
                        z3="-4.09712156"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.27770804"
                        y3="-0.0902434"
                        z3="0.58624552"/>
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                        id="a22"
                        x3="5.36786878"
                        y3="0.91048386"
                        z3="-1.45502638"/>
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                        id="a23"
                        x3="-6.10444298"
                        y3="-0.66576144"
                        z3="-0.71174909"/>
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                        id="a24"
                        x3="0.53413106"
                        y3="-2.68915166"
                        z3="2.40007775"/>
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                        id="a25"
                        x3="7.57561912"
                        y3="0.30086879"
                        z3="0.20018038"/>
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                        id="a26"
                        x3="6.66881538"
                        y3="1.29786263"
                        z3="-1.84296154"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.77513063"
                        y3="0.99997928"
                        z3="-1.01389422"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.57083317"
                        y3="-0.30483567"
                        z3="-0.68594693"/>
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                        id="a29"
                        x3="-0.86429557"
                        y3="-2.51529316"
                        z3="2.99874557"/>
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                        x3="-1.11697014"
                        y3="0.54984997"
                        z3="1.55279469"/>
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                        x3="0.66923595"
                        y3="0.96719085"
                        z3="-1.79174042"/>
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                        id="a33"
                        x3="-3.04545787"
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                        y3="-0.54614645"
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                        id="a35"
                        x3="-4.5506352"
                        y3="1.21178725"
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                        y3="1.14727478"
                        z3="-0.98430953"/>
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                        id="a37"
                        x3="-3.05676372"
                        y3="1.28547503"
                        z3="-4.32545184"/>
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                        id="a38"
                        x3="-4.55173155"
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                        x3="-3.08222804"
                        y3="-0.52395313"
                        z3="-4.22996458"/>
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                        id="a40"
                        x3="6.09998791"
                        y3="-0.64190879"
                        z3="1.51493391"/>
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                        id="a41"
                        x3="4.53542775"
                        y3="1.11941315"
                        z3="-2.13890026"/>
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                        id="a42"
                        x3="1.32588697"
                        y3="-2.40054124"
                        z3="3.11295393"/>
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                        id="a43"
                        x3="0.70454784"
                        y3="-3.71579395"
                        z3="2.03942958"/>
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                        id="a44"
                        x3="8.43039654"
                        y3="0.06173025"
                        z3="0.84185987"/>
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                        id="a45"
                        x3="6.8206115"
                        y3="1.82165113"
                        z3="-2.79292006"/>
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                        id="a46"
                        x3="8.78375351"
                        y3="1.3025433"
                        z3="-1.31606131"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.7854857"
                        y3="0.39519906"
                        z3="-1.51315466"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.18141554"
                        y3="-1.21097785"
                        z3="-0.8090769"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.82805614"
                        y3="0.20765413"
                        z3="0.25556803"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.00060664"
                        y3="-3.23484101"
                        z3="3.82776351"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.64366373"
                        y3="-2.70792045"
                        z3="2.24144321"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.99832495"
                        y3="-1.49727985"
                        z3="3.40073794"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2384999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222147</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23NO6)]</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="-5.34339"
                        y3="0.44866"
                        z3="-0.25419"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.23687"
                        y3="0.47421"
                        z3="-2.74515"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.70353"
                        y3="-1.86465"
                        z3="1.16094"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.22735"
                        y3="0.01269"
                        z3="2.45665"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.68012"
                        y3="-1.14934"
                        z3="1.12923"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.59534"
                        y3="-1.74338"
                        z3="-1.06221"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.70217"
                        y3="0.40198"
                        z3="-0.30549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.10868"
                        y3="0.48872"
                        z3="-0.63087"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1344"
                        y3="0.43494"
                        z3="0.78817"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.92382"
                        y3="0.40995"
                        z3="-0.38119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.72779"
                        y3="0.48323"
                        z3="0.64844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3374"
                        y3="0.45451"
                        z3="-1.67473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93387"
                        y3="0.49555"
                        z3="-1.79219"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.34869"
                        y3="0.53791"
                        z3="-0.82905"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.79396"
                        y3="0.41273"
                        z3="2.15293"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.34957"
                        y3="0.11875"
                        z3="0.0105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.11846"
                        y3="-0.55992"
                        z3="1.34663"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.81234"
                        y3="-0.24213"
                        z3="0.25185"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.15972"
                        y3="0.22045"
                        z3="-0.23057"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.67931"
                        y3="0.39831"
                        z3="-4.09712"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.27771"
                        y3="-0.09024"
                        z3="0.58625"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.36787"
                        y3="0.91048"
                        z3="-1.45503"/>
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                        id="a23"
                        x3="-6.10444"
                        y3="-0.66576"
                        z3="-0.71175"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.53413"
                        y3="-2.68915"
                        z3="2.40008"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.57562"
                        y3="0.30087"
                        z3="0.20018"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.66882"
                        y3="1.29786"
                        z3="-1.84296"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.77513"
                        y3="0.99998"
                        z3="-1.01389"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.57083"
                        y3="-0.30484"
                        z3="-0.68595"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.8643"
                        y3="-2.51529"
                        z3="2.99875"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.11697"
                        y3="0.54985"
                        z3="1.5528"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.46222"
                        y3="0.51254"
                        z3="-2.77997"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.66924"
                        y3="0.96719"
                        z3="-1.79174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.04546"
                        y3="0.54125"
                        z3="2.95235"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3186"
                        y3="-0.54615"
                        z3="2.32409"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.55063"
                        y3="1.21179"
                        z3="2.24644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.86731"
                        y3="1.14728"
                        z3="-0.98431"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.05676"
                        y3="1.28548"
                        z3="-4.32545"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.55173"
                        y3="0.37643"
                        z3="-4.76614"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.08223"
                        y3="-0.52395"
                        z3="-4.22996"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.09999"
                        y3="-0.64191"
                        z3="1.51493"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.53543"
                        y3="1.11941"
                        z3="-2.1389"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.32589"
                        y3="-2.40054"
                        z3="3.11295"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.70455"
                        y3="-3.71579"
                        z3="2.03943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.4304"
                        y3="0.06173"
                        z3="0.84186"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.82061"
                        y3="1.82165"
                        z3="-2.79292"/>
                  <atom elementType="H"
                        id="a46"
                        x3="8.78375"
                        y3="1.30254"
                        z3="-1.31606"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.78549"
                        y3="0.3952"
                        z3="-1.51316"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.18142"
                        y3="-1.21098"
                        z3="-0.80908"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.82806"
                        y3="0.20765"
                        z3="0.25557"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.00061"
                        y3="-3.23484"
                        z3="3.82776"/>
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                        id="a51"
                        x3="-1.64366"
                        y3="-2.70792"
                        z3="2.24144"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.99833"
                        y3="-1.49728"
                        z3="3.40074"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
               </bondArray>
               <formula concise="C22H23NO6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2384999999997</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/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21975.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=000222147-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222147</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000173 0.000040 0.131117 0.024043</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.501785e-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">2623.1698907415</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H23NO6</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="-5.236144"
                                 y3="-0.167092"
                                 z3="-0.774363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.285149"
                                 y3="-2.48151"
                                 z3="0.306824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.796899"
                                 y3="1.841734"
                                 z3="1.092769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.468637"
                                 y3="2.20785"
                                 z3="-1.119104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.790264"
                                 y3="1.392265"
                                 z3="0.633976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.618276"
                                 y3="0.030057"
                                 z3="1.535723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.783705"
                                 y3="-0.520012"
                                 z3="-0.232874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.034141"
                                 y3="-0.697066"
                                 z3="-0.402172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.969103"
                                 y3="0.694401"
                                 z3="-1.065378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.829509"
                                 y3="-0.323537"
                                 z3="-0.60201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.572963"
                                 y3="0.49044"
                                 z3="-0.967389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.322729"
                                 y3="-1.53901"
                                 z3="-0.068235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.928553"
                                 y3="-1.71961"
                                 z3="0.026868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.409061"
                                 y3="-0.956463"
                                 z3="-0.277613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.543618"
                                 y3="1.968048"
                                 z3="-1.653469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.443626"
                                 y3="-0.059837"
                                 z3="-0.188071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.270421"
                                 y3="1.445905"
                                 z3="-0.143381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.901566"
                                 y3="0.210649"
                                 z3="0.184844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.232806"
                                 y3="-0.475493"
                                 z3="0.046464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.815203"
                                 y3="-3.698262"
                                 z3="0.9725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.386793"
                                 y3="0.350274"
                                 z3="0.054056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.390418"
                                 y3="-1.883798"
                                 z3="-0.056463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.064628"
                                 y3="-0.083622"
                                 z3="0.381982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.673881"
                                 y3="3.318201"
                                 z3="1.313832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.671993"
                                 y3="-0.216502"
                                 z3="-0.062624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.678392"
                                 y3="-2.450826"
                                 z3="-0.168796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.821961"
                                 y3="-1.618853"
                                 z3="-0.178622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.512295"
                                 y3="-0.152236"
                                 z3="-0.043205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.677588"
                                 y3="3.844808"
                                 z3="0.823477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.905498"
                                 y3="1.257831"
                                 z3="-1.368629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.518404"
                                 y3="-2.641597"
                                 z3="0.451339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.685275"
                                 y3="-2.022551"
                                 z3="-0.246511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.743014"
                                 y3="2.608728"
                                 z3="-2.058919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.091789"
                                 y3="2.546814"
                                 z3="-0.886311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.263045"
                                 y3="1.748257"
                                 z3="-2.46212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.934108"
                                 y3="-1.454969"
                                 z3="-0.61599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.175559"
                                 y3="-4.302755"
                                 z3="0.300034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.727427"
                                 y3="-4.26042"
                                 z3="1.219499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.261936"
                                 y3="-3.455983"
                                 z3="1.89982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.246411"
                                 y3="1.431086"
                                 z3="0.156617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.525682"
                                 y3="-2.557881"
                                 z3="-0.010234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.518212"
                                 y3="3.811488"
                                 z3="0.801837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.783679"
                                 y3="3.414981"
                                 z3="2.405473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.55529"
                                 y3="0.431088"
                                 z3="-0.062532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.790576"
                                 y3="-3.53818"
                                 z3="-0.238744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.820523"
                                 y3="-2.060675"
                                 z3="-0.267153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.751531"
                                 y3="-1.187374"
                                 z3="-0.345948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.162377"
                                 y3="0.14102"
                                 z3="0.79373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.691857"
                                 y3="0.496961"
                                 z3="-0.91588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.789017"
                                 y3="4.903994"
                                 z3="1.122323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.508755"
                                 y3="3.270461"
                                 z3="1.267677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.748861"
                                 y3="3.787666"
                                 z3="-0.275416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2384999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23NO6/c1-5-28-22(26)18(23-21(25)17-9-7-6-8-10-17)12-16-11-14(2)20(29-15(3)24)19(13-16)27-4/h6-13,23H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,15,28,20,24,27,25,26,21,22,11,14,13,9,23,8,19,16,12,10,18,17,7,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.1/rA:52OOOO1O1O1NC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s8s9;s2s10;s8s12;s8;s9;s7s14;s3s4s16;s5s7;s18;s2;s19;s19;s1s6;s3;s21;s22;s25s26;s23;s24;s11;s13;s14;s15;s15;s15;s7;s20;s20;s20;s21;s22;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3434882 0.0653562 0.0578517</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= 24310 NPrTT= 124929 LenC2= 18458 LenP2D= 55238.</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= 336 RedAO= T EigKep= 3.59D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 310 312 312 314 314 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.91958007118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.07695483057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157374759384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.17643003970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099475209136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1355.34270107944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.833728960266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.46778055242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.125079472982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.50797686216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040196309744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52185552492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013878662755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52361529194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001759767019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52372413641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108844470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52374623897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022102562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52387798117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131742196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388751574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009534570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388013869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007377046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388854852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008409832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388887869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388887984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388888007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388888017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1356.52388888020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1356.52388888</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.350074521821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.414245963481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.084477662038e+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=      361930 IEndB=      361930 NGot=   939524096 MDV=   939292039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939292039 LenY=   939178702</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523236 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= 620000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 1.24D+03 2.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 2.98D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.34D-01 8.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 3.78D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 5.40D-08 1.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 6.54D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.26D-15 2.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 760 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 312.10 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">499.729 2.579 274.120 0.457 -6.277 162.466</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">796.632 50.023 538.187 8.335 -17.931 319.589</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">PT9174S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 03:28:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.80647 -18.79824 -18.79650 -18.76096 -18.75382 -18.74571 -14.05479 -10.03175 -10.03064 -10.01464 -9.97081 -9.96692 -9.96048 -9.95503 -9.94600 -9.93522 -9.93106 -9.92515 -9.92505 -9.92457 -9.92120 -9.92094 -9.92000 -9.91899 -9.90923 -9.90713 -9.89947 -9.89048 -9.88556 -1.00953 -1.00126 -0.97426 -0.96078 -0.93718 -0.92356 -0.87287 -0.79462 -0.78779 -0.73934 -0.71187 -0.70307 -0.69754 -0.69223 -0.68866 -0.67183 -0.63840 -0.62578 -0.61265 -0.60155 -0.57350 -0.56188 -0.55842 -0.54111 -0.53481 -0.51455 -0.50402 -0.48858 -0.47399 -0.46559 -0.45165 -0.44360 -0.43762 -0.42319 -0.42023 -0.41613 -0.41436 -0.41018 -0.40683 -0.40165 -0.39948 -0.39379 -0.39050 -0.38855 -0.38409 -0.38234 -0.37305 -0.37137 -0.36414 -0.36135 -0.35256 -0.34641 -0.34203 -0.33996 -0.33745 -0.33199 -0.33008 -0.32758 -0.31907 -0.31654 -0.31574 -0.30890 -0.29889 -0.28868 -0.28453 -0.27586 -0.26429 -0.24799 -0.24469 -0.24047 -0.23573 -0.22783 -0.22326 -0.21658 -0.20232 -0.18263</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.09112 -0.06526 -0.05346 -0.04528 -0.03934 -0.02813 -0.00445 0.01609 0.02956 0.04217 0.06887 0.07523 0.08229 0.08622 0.08720 0.09321 0.09851 0.10053 0.10950 0.11524 0.11844 0.12534 0.12894 0.13019 0.13822 0.14163 0.14374 0.14699 0.15314 0.15656 0.16161 0.16357 0.16562 0.16978 0.17171 0.17335 0.18241 0.18298 0.18734 0.19065 0.19484 0.19784 0.20205 0.20554 0.20960 0.21269 0.21979 0.22577 0.22974 0.23383 0.24249 0.24537 0.24801 0.25203 0.26289 0.26397 0.26510 0.26614 0.26886 0.27208 0.27365 0.27938 0.28240 0.29030 0.29182 0.29977 0.30304 0.30587 0.31300 0.31766 0.32313 0.32415 0.33205 0.33545 0.33988 0.34524 0.35224 0.35540 0.36031 0.36303 0.36909 0.37053 0.37333 0.37367 0.38240 0.38492 0.39028 0.39311 0.39514 0.39999 0.40263 0.40753 0.41480 0.42114 0.42422 0.43156 0.43762 0.44064 0.44259 0.45100 0.45792 0.46829 0.47153 0.47794 0.48759 0.49084 0.50428 0.51316 0.51886 0.52360 0.53478 0.54631 0.54986 0.55900 0.57146 0.57477 0.58215 0.59713 0.60099 0.61129 0.61380 0.62134 0.63526 0.64235 0.65201 0.65410 0.66901 0.67318 0.68226 0.69377 0.70472 0.71981 0.72595 0.73850 0.75934 0.76738 0.78266 0.80396 0.81468 0.82016 0.83039 0.83886 0.85920 0.86348 0.86904 0.87236 0.88330 0.88489 0.89298 0.89666 0.91036 0.91797 0.92230 0.93089 0.93299 0.95311 0.96527 0.96617 0.97552 0.99966 1.00426 1.01701 1.02988 1.03320 1.03997 1.05078 1.05317 1.07143 1.07566 1.08224 1.09073 1.09420 1.09776 1.10596 1.11873 1.13332 1.13650 1.14950 1.15247 1.16546 1.17724 1.17991 1.19128 1.21270 1.24814 1.25696 1.28354 1.29296 1.29454 1.30752 1.31754 1.35426 1.38775 1.43926 1.46940 1.48382 1.67181 1.70516 1.75141 1.75855 1.80044 1.82608 22.26825 22.31800 22.37035 22.46361 22.48554 22.49986 22.51181 22.53793 22.55341 22.57628 22.58867 22.60197 22.61237 22.63041 22.64198 22.65165 22.66242 22.68617 22.73571 22.74294 22.75957 22.81717 31.48915 41.52954 41.53035 41.54870 41.55976 41.57074 41.57873</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.288328 -0.264468 -0.224832 -0.231169 -0.245742 -0.205937 -0.493771 0.554729 0.352337 0.100968 -0.565592 0.241534 -0.587110 -0.534460 -0.806633 0.464207 0.093573 0.173265 0.249844 -0.530810 -0.338549 -0.341911 0.263290 -0.258210 -0.223490 -0.239499 -0.225083 -0.751518 -0.657079 0.261934 0.243195 0.215362 0.225214 0.237374 0.243846 0.314395 0.217568 0.245064 0.230172 0.276307 0.204003 0.242020 0.224654 0.235070 0.231156 0.234841 0.256443 0.243962 0.249031 0.214850 0.235176 0.238807</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O 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="29">-0.288328 -0.264468 -0.224832 -0.231169 -0.245742 -0.205937 -0.179377 0.554729 0.352337 0.100968 -0.303657 0.241534 -0.343915 -0.319098 -0.100199 0.464207 0.093573 0.173265 0.249844 0.161994 -0.062242 -0.137908 0.263290 0.208464 0.011580 -0.008343 0.009758 -0.002081 0.031753</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">2.80588903e-01 -1.81727375e+00 -1.99124318e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.99728621e+02 2.57937574e+00 2.74119917e+02 4.56816149e-01 -6.27726152e+00 1.62465616e+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">-5.3108 -0.0006 0.0007 0.0008 1.2935 2.5299 7.2100 15.4774 21.6386</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">6.8921 15.4185 21.6333 30.7229 36.2688 47.7686 51.4031 60.1926 63.0732 67.0994 73.7385 83.9695 93.2933 102.2306 107.2304 139.0151 149.8088 156.1398 163.5109 170.3493 191.4755 204.5273 210.7652 221.4224 244.0903 259.2366 279.6818 288.5193 304.6295 309.1432 333.9187 348.9327 378.8082 398.6710 403.9342 430.1834 453.9155 479.9726 499.7836 518.2778 524.3447 539.5158 552.3012 590.9491 593.0592 608.6860 614.7963 630.7832 637.0386 650.8342 682.2106 683.0476 700.4501 711.6639 757.8815 762.4425 772.3848 790.2063 813.4609 833.1703 845.1263 850.4695 860.0734 865.9742 876.9055 893.5554 910.7768 931.9397 982.5654 983.2507 989.1967 989.4838 1006.9877 1009.1395 1012.3176 1027.3387 1038.5234 1048.6988 1072.7766 1079.6587 1091.5066 1093.5047 1112.8090 1120.9369 1140.3684 1157.7176 1160.7045 1172.3707 1174.8210 1193.3096 1206.6356 1237.2416 1254.6381 1260.6495 1275.3187 1316.4125 1324.8628 1347.5391 1369.4682 1381.6756 1385.6098 1387.9481 1391.6203 1401.1264 1420.6599 1433.4173 1442.0734 1451.5964 1453.8027 1453.8470 1456.8732 1462.1986 1463.2031 1467.0461 1471.4945 1472.5028 1484.0789 1490.2944 1500.6273 1572.9541 1594.9075 1602.8932 1606.5413 1608.2548 1611.8632 1640.6046 1685.4528 2963.2345 2983.9666 2991.5265 3008.5393 3033.8061 3053.3421 3063.7324 3068.9763 3085.8651 3094.7878 3096.2825 3099.2053 3114.4278 3121.3597 3128.1359 3134.2538 3142.4946 3147.2228 3147.3495 3160.3507 3163.1488 3171.9484 3540.8375</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">4.9300 4.0339 5.3191 3.8613 4.8514 3.0163 5.5050 3.8650 2.7011 1.5213 2.4036 2.8167 1.2248 4.3731 5.5649 6.0831 5.8216 4.4391 5.7949 4.3587 5.4160 1.5644 1.8997 3.6289 1.8396 2.4971 3.8664 3.6978 4.2699 4.4625 3.5981 4.2086 4.8205 3.1734 4.0714 4.3276 5.0502 4.8348 5.2948 4.7727 5.0744 3.4191 3.6396 2.5913 3.1820 2.9500 5.9002 3.7039 3.0087 6.9635 5.4787 5.2517 1.5283 3.8785 2.4709 5.8983 3.6148 2.3631 1.6512 1.8012 3.2803 1.3078 4.8052 1.7458 4.1627 1.6965 4.7438 1.4341 2.5949 1.4138 5.5357 2.0478 1.3469 2.7904 2.5548 2.3670 1.6453 1.5424 2.6208 3.7946 1.9152 2.1051 1.2629 4.7614 3.9405 1.7198 1.5492 2.9950 1.0596 1.1206 1.6359 2.9842 1.9151 1.5531 1.1184 1.9034 2.2336 1.4408 2.8615 1.2423 8.8814 1.2547 3.3043 1.4281 2.3783 2.1095 1.4106 1.6075 1.0548 1.0881 1.1112 1.0485 1.0477 1.0515 1.6551 1.1515 1.0548 1.8139 2.0328 6.2210 6.9458 6.8666 6.6567 7.4116 6.6025 7.9813 10.3986 1.0330 1.0376 1.0362 1.0369 1.0597 1.1038 1.0963 1.0880 1.0970 1.1026 1.1001 1.0964 1.0877 1.1067 1.0997 1.0868 1.1017 1.0919 1.0907 1.0957 1.0919 1.1006 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0001 0.0006 0.0015 0.0021 0.0038 0.0041 0.0086 0.0083 0.0063 0.0040 0.0077 0.0117 0.0063 0.0269 0.0377 0.0693 0.0770 0.0638 0.0913 0.0745 0.1170 0.0386 0.0497 0.1048 0.0646 0.0989 0.1782 0.1814 0.2335 0.2513 0.2364 0.3019 0.4076 0.2972 0.3914 0.4719 0.6131 0.6562 0.7792 0.7553 0.8220 0.5864 0.6541 0.5332 0.6594 0.6440 1.3140 0.8683 0.7194 1.7379 1.5023 1.4436 0.4418 1.1573 0.8362 2.0202 1.2706 0.8694 0.6438 0.7367 1.3804 0.5573 2.0943 0.7714 1.8859 0.7981 2.3185 0.7339 1.4760 0.8053 3.1915 1.1813 0.8047 1.6743 1.5425 1.4719 1.0455 0.9994 1.7771 2.6061 1.3444 1.4831 0.9214 3.5249 3.0192 1.3581 1.2297 2.4254 0.8616 0.9402 1.4033 2.6915 1.7761 1.4542 1.0718 1.9434 2.3099 1.5415 3.1619 1.3974 10.0465 1.4241 3.7703 1.6518 2.8282 2.5538 1.7283 1.9957 1.3135 1.3550 1.3896 1.3208 1.3216 1.3334 2.1115 1.4710 1.3688 2.3736 2.6971 9.0686 10.4098 10.3944 10.1226 11.2947 10.1068 12.6570 17.4044 5.3441 5.4432 5.4634 5.5297 5.7464 6.0633 6.0627 6.0375 6.1546 6.2223 6.2136 6.2048 6.2158 6.3529 6.3399 6.2905 6.4101 6.3719 6.3656 6.4479 6.4366 6.5243 7.9505</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
