<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254420</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.1779"
                        y3="-0.5219"
                        z3="1.46347"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15034"
                        y3="1.70086"
                        z3="0.34394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.16738"
                        y3="-1.48439"
                        z3="1.43974"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.65606"
                        y3="1.29017"
                        z3="1.4679"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.62148"
                        y3="0.94394"
                        z3="-1.19175"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.44957"
                        y3="-1.76958"
                        z3="-1.41934"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.80541"
                        y3="-0.01876"
                        z3="1.96636"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.1805"
                        y3="-0.06545"
                        z3="0.31492"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.56245"
                        y3="-0.25584"
                        z3="0.01161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.14944"
                        y3="0.75231"
                        z3="-0.10622"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.11797"
                        y3="-0.50734"
                        z3="0.79565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.19078"
                        y3="1.46292"
                        z3="0.10899"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.01641"
                        y3="0.55569"
                        z3="1.03041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.14401"
                        y3="-0.57209"
                        z3="1.92911"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.99465"
                        y3="-1.12649"
                        z3="-0.59067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.49406"
                        y3="0.38746"
                        z3="0.66854"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.38035"
                        y3="1.73817"
                        z3="-0.31584"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.03881"
                        y3="-1.73305"
                        z3="-1.21122"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1644"
                        y3="2.87955"
                        z3="0.25372"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.42683"
                        y3="-1.32718"
                        z3="-0.94493"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.48209"
                        y3="-1.05855"
                        z3="1.44106"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.65928"
                        y3="2.55168"
                        z3="0.37182"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.84322"
                        y3="-2.84627"
                        z3="-2.18254"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.31361"
                        y3="-2.07227"
                        z3="0.7144"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.90068"
                        y3="-1.43704"
                        z3="-0.55704"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.34313"
                        y3="2.42996"
                        z3="-0.98429"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.6815"
                        y3="-2.45809"
                        z3="-1.3751"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.35919"
                        y3="0.49372"
                        z3="-1.16772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.15474"
                        y3="-1.44459"
                        z3="0.19207"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.02176"
                        y3="2.45433"
                        z3="0.58622"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.70202"
                        y3="1.68765"
                        z3="-0.84487"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.39398"
                        y3="1.04598"
                        z3="1.96501"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.58157"
                        y3="0.4100"
                        z3="2.19577"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.71904"
                        y3="-1.05811"
                        z3="2.82829"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.95465"
                        y3="-1.4328"
                        z3="-0.7593"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.51423"
                        y3="0.06281"
                        z3="0.24907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.75893"
                        y3="3.16024"
                        z3="1.25298"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.01112"
                        y3="3.77103"
                        z3="-0.39435"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.1490"
                        y3="3.34221"
                        z3="0.97562"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7884"
                        y3="1.61024"
                        z3="0.95463"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.20178"
                        y3="-2.54999"
                        z3="-3.02336"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39312"
                        y3="-3.72759"
                        z3="-1.70357"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.8043"
                        y3="-3.17751"
                        z3="-2.61525"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.70804"
                        y3="-2.96864"
                        z3="0.45639"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.12503"
                        y3="-2.43131"
                        z3="1.3826"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.08377"
                        y3="-0.99642"
                        z3="-1.17183"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.55683"
                        y3="-0.58555"
                        z3="-0.28041"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.32513"
                        y3="3.37354"
                        z3="-1.54022"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.85179"
                        y3="1.67162"
                        z3="-1.6128"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.39255"
                        y3="2.13448"
                        z3="-0.8734"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.10288"
                        y3="-1.99644"
                        z3="-2.27707"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.51657"
                        y3="-2.88538"
                        z3="-0.80785"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.04675"
                        y3="-3.28933"
                        z3="-1.70437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
               </bondArray>
               <formula concise="C18H26N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.20179999999976</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/C18H26N2O7/c1-4-6-15(21)25-10-13-12(27-16(22)7-5-2)8-14(26-13)20-9-11(3)17(23)19-18(20)24/h9,12-14,19H,4-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,23,25,22,24,19,12,15,14,18,10,11,13,21,17,20,16,9,8,7,5,6,4,3,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:53OOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s10;s1s8s12;s3s11;s8;s4s8s9;s2s5;s15;s17;s6s9s18;s3s7;s19;s18;s21;s24;s22;s25;s10;s11;s12;s12;s13;s14;s14;s15;s9;s19;s19;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/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-7328.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=000254420.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254420</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 17 18 18 19 19 19 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">11 13 10 17 14 21 16 17 20 21 13 15 16 16 20 36 11 12 28 14 29 13 30 31 32 33 34 18 35 19 20 23 22 37 38 24 26 39 40 41 42 43 25 44 45 27 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4579 1.4324 1.4506 1.3963 1.4557 1.382 1.2166 1.2067 1.2111 1.209 1.5009 1.4073 1.4337 1.4096 1.4426 1.0314 1.5495 1.5321 1.1125 1.5303 1.1154 1.5342 1.1132 1.1053 1.1209 1.1077 1.1069 1.3577 1.0972 1.4973 1.4705 1.4903 1.535 1.1143 1.1128 1.499 1.5237 1.1088 1.1147 1.0983 1.0994 1.1048 1.5378 1.1121 1.1108 1.5236 1.1133 1.11 1.0953 1.1007 1.0959 1.0974 1.0962 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">11 10 14 13 13 15 16 16 20 2 2 2 11 11 12 1 1 1 10 10 14 10 10 10 13 13 30 1 1 1 8 8 12 3 3 3 11 11 33 8 8 18 4 4 8 2 2 5 15 15 20 17 17 17 22 22 37 6 6 9 3 3 7 19 19 19 26 26 39 18 18 18 41 41 42 21 21 21 25 25 44 24 24 24 27 27 46 22 22 22 48 48 49 25 25 25 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">13 17 21 15 16 16 20 36 36 11 12 28 12 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 12 32 12 32 32 11 33 34 33 34 34 18 35 35 8 9 9 5 19 19 20 23 23 22 37 38 37 38 38 9 18 18 7 24 24 26 39 40 39 40 40 41 42 43 42 43 43 25 44 45 44 45 45 27 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">111.982 118.598 118.3828 121.0876 117.5333 121.1896 125.2182 116.8175 117.9591 111.4061 104.8736 108.542 106.1122 111.7293 114.0008 107.0245 104.8485 105.5924 116.8644 111.5592 110.0697 106.31 109.9055 112.1903 110.5407 112.93 105.0173 106.6663 108.1441 105.9115 112.0734 108.4952 115.049 104.4113 111.0302 105.5333 113.9318 111.2749 110.204 121.9658 115.7572 122.2767 121.228 122.9509 115.8053 120.0946 107.5722 132.3147 121.3238 122.0522 116.6217 112.1118 110.0355 108.4838 109.8265 110.4923 105.6843 116.8473 128.7089 114.4438 121.3223 108.594 130.0832 112.6865 108.6485 109.4766 110.0847 110.2351 105.4428 111.9698 111.6283 111.4111 108.1 106.8033 106.644 109.464 110.8232 109.4014 110.4272 110.6108 106.0706 111.2686 109.8727 109.664 110.1679 110.1788 105.5318 112.0579 111.2793 111.1794 107.2394 107.4201 107.4271 110.8653 111.9481 111.8759 107.264 107.121 107.5111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">13 13 13 11 11 11 17 17 17 10 10 21 21 21 14 14 15 15 15 16 16 16 13 13 16 16 13 13 15 15 20 20 36 36 16 16 36 36 2 2 2 12 12 12 28 28 28 2 2 2 11 11 11 28 28 28 1 1 1 10 10 10 29 29 29 10 10 10 30 30 30 31 31 31 8 8 35 35 2 2 2 5 5 5 15 15 23 23 15 15 15 20 20 20 17 17 17 37 37 37 38 38 38 3 3 3 7 7 7 19 19 19 39 39 39 40 40 40 21 21 21 44 44 44 45 45 45 24 24 24 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">11 11 11 13 13 13 10 10 10 17 17 14 14 14 21 21 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">10 14 29 8 12 32 11 12 28 5 19 11 33 34 7 24 1 12 32 1 12 32 18 35 18 35 4 9 4 9 4 8 4 8 6 18 6 18 1 14 29 1 14 29 1 14 29 13 30 31 13 30 31 13 30 31 3 33 34 3 33 34 3 33 34 1 8 32 1 8 32 1 8 32 20 23 20 23 22 37 38 22 37 38 6 9 6 9 41 42 43 41 42 43 26 39 40 26 39 40 26 39 40 25 44 45 25 44 45 48 49 50 48 49 50 48 49 50 27 46 47 27 46 47 27 46 47 51 52 53 51 52 53 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-3.2836 -128.0404 115.6918 -114.4576 6.2666 130.0957 -99.8569 145.7792 23.5726 4.0146 -174.6066 -126.5321 -3.3355 116.0642 -8.0377 171.7144 43.2011 -74.9746 156.8981 -131.8536 109.9708 -18.1565 -177.5979 2.2006 -2.7246 177.0739 -3.7383 177.6664 -178.7876 2.6171 -179.8677 -1.2991 0.9823 179.5509 179.9231 -0.0028 -0.9357 179.1384 -114.6175 2.4818 130.3433 -1.0256 116.0737 -116.0647 123.7866 -119.114 8.7475 122.5837 2.9291 -113.5146 4.5633 -115.0913 128.4649 -118.8343 121.5111 5.0673 -139.213 99.4941 -25.8361 102.5037 -18.7892 -144.1195 -26.077 -147.3698 87.2999 -6.6217 110.6728 -124.76 112.6184 -130.0871 -5.5199 -130.0621 -12.7675 111.7997 1.2929 -179.2744 -178.4924 0.9403 -142.6597 -20.1223 95.0476 38.9537 161.4911 -83.339 -179.8574 0.0579 0.6805 -179.4043 57.8463 -63.5081 177.3855 -122.6957 115.9498 -3.1566 -68.763 168.9671 54.294 168.5812 46.3113 -68.3618 52.3796 -69.8903 175.4366 -115.4093 6.6267 123.2384 64.3138 -173.6502 -57.0384 -63.3229 56.742 176.4507 58.1348 178.1997 -62.0916 174.0445 -65.8907 53.818 176.3577 54.0751 -61.4893 54.0845 -68.1981 176.2376 -63.0233 174.6941 59.1297 179.6269 59.8898 -60.8654 -58.2613 -177.9984 61.2464 57.7724 -61.9647 177.2801</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">299</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">318</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">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 23005 NPrTT= 117048 LenC2= 18459 LenP2D= 55748.</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= 322 RedAO= T EigKep= 1.29D-03 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 31 out of a maximum of 299</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="153">0.00093 0.00098 0.00172 0.00233 0.00244 0.00317 0.00361 0.00426 0.00453 0.00718 0.00741 0.00910 0.01155 0.01210 0.01320 0.01410 0.01500 0.01566 0.01981 0.02156 0.02634 0.03022 0.03211 0.03492 0.03545 0.03625 0.03785 0.03864 0.03959 0.04229 0.04415 0.04560 0.04706 0.04784 0.04838 0.04900 0.05130 0.05214 0.05351 0.05463 0.05529 0.05557 0.05577 0.05597 0.05693 0.05930 0.06200 0.06745 0.07231 0.07248 0.07439 0.07561 0.08187 0.08395 0.08455 0.08769 0.09259 0.09446 0.09720 0.11152 0.12036 0.12086 0.12318 0.12915 0.13217 0.13774 0.15327 0.15501 0.15792 0.15867 0.15982 0.16003 0.16006 0.16011 0.16024 0.16041 0.16140 0.16253 0.18892 0.20552 0.21526 0.21747 0.21937 0.22094 0.22459 0.22908 0.23367 0.24294 0.24740 0.24906 0.24930 0.25063 0.25117 0.25302 0.25523 0.25752 0.26459 0.27200 0.27988 0.28483 0.28850 0.29189 0.29782 0.30103 0.30311 0.31574 0.31944 0.32016 0.32102 0.32246 0.32308 0.32318 0.32328 0.32388 0.32486 0.32529 0.32606 0.32745 0.32762 0.32900 0.32969 0.33090 0.33200 0.33469 0.33672 0.33713 0.33833 0.33943 0.33990 0.34084 0.34092 0.34135 0.34195 0.34278 0.34867 0.35838 0.35957 0.36906 0.37301 0.38433 0.38959 0.40197 0.42397 0.42695 0.43353 0.46401 0.48371 0.51973 0.56786 0.85552 0.97765 0.99836 1.01001</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.77920557D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00140876 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000043 0.000006 0.006282 0.001409</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">-9.421964e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 17 18 18 19 19 19 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">11 13 10 17 14 21 16 17 20 21 13 15 16 16 20 36 11 12 28 14 29 13 30 31 32 33 34 18 35 19 20 23 22 37 38 24 26 39 40 41 42 43 25 44 45 27 46 47 48 49 50 51 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4908 1.4813 1.487 1.415 1.4886 1.4081 1.2619 1.2511 1.2649 1.2518 1.4783 1.3984 1.418 1.4013 1.4271 1.0252 1.5482 1.5371 1.1024 1.5307 1.1096 1.5479 1.1002 1.1056 1.1019 1.1013 1.1021 1.3744 1.0927 1.5136 1.4723 1.5083 1.5445 1.1093 1.1047 1.5155 1.5439 1.1066 1.1061 1.1034 1.1051 1.105 1.5491 1.1032 1.1096 1.5423 1.1063 1.1057 1.1065 1.1051 1.105 1.1049 1.1067 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="99">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">11 10 14 13 13 15 16 16 20 2 2 2 11 11 12 1 1 1 10 10 14 10 10 10 13 13 30 1 1 1 8 8 12 3 3 3 11 11 33 8 8 18 4 4 8 2 2 5 15 15 20 17 17 17 22 22 37 6 6 9 3 3 7 19 19 19 26 26 39 18 18 18 41 41 42 21 21 21 25 25 44 24 24 24 27 27 46 22 22 22 48 48 49 25 25 25 51 51 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">13 17 21 15 16 16 20 36 36 11 12 28 12 28 28 10 14 29 14 29 29 13 30 31 30 31 31 8 12 32 12 32 32 11 33 34 33 34 34 18 35 35 8 9 9 5 19 19 20 23 23 22 37 38 37 38 38 9 18 18 7 24 24 26 39 40 39 40 40 41 42 43 42 43 43 25 44 45 44 45 45 27 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="99">109.0272 117.572 117.7259 120.5068 117.5281 121.963 128.2575 115.4028 116.3383 110.0193 107.4355 108.8386 102.5307 112.7997 114.9526 105.9289 107.3589 108.5227 116.7513 108.5853 109.3933 102.9943 112.39 109.9996 112.1537 110.3391 108.8675 108.377 105.5249 109.9834 114.5211 106.5353 111.8472 106.5564 110.3531 107.3554 112.0025 110.0348 110.3681 123.5698 114.5694 121.8128 123.3939 123.1931 113.4073 122.3517 110.2581 127.3635 118.5443 123.5167 117.9318 113.3277 105.5075 108.9032 110.2632 111.7082 106.7475 120.1436 125.6068 114.2489 122.853 110.7631 126.384 113.3444 107.9972 108.967 109.7581 109.6364 106.9255 111.4788 110.6811 110.7283 108.6731 108.8206 106.2925 112.2088 109.1215 107.6455 111.3545 109.2744 107.0358 111.6188 108.9015 108.8208 110.2822 110.2877 106.7924 111.2173 110.9737 110.9343 108.2035 107.7593 107.6035 110.9049 111.3118 111.2836 107.7526 107.6476 107.7704</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">13 13 13 11 11 11 17 17 17 10 10 21 21 21 14 14 15 15 15 16 16 16 13 13 16 16 13 13 15 15 20 20 36 36 16 16 36 36 2 2 2 12 12 12 28 28 28 2 2 2 11 11 11 28 28 28 1 1 1 10 10 10 29 29 29 10 10 10 30 30 30 31 31 31 8 8 35 35 2 2 2 5 5 5 15 15 23 23 15 15 15 20 20 20 17 17 17 37 37 37 38 38 38 3 3 3 7 7 7 19 19 19 39 39 39 40 40 40 21 21 21 44 44 44 45 45 45 24 24 24 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">11 11 11 13 13 13 10 10 10 17 17 14 14 14 21 21 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">10 14 29 8 12 32 11 12 28 5 19 11 33 34 7 24 1 12 32 1 12 32 18 35 18 35 4 9 4 9 4 8 4 8 6 18 6 18 1 14 29 1 14 29 1 14 29 13 30 31 13 30 31 13 30 31 3 33 34 3 33 34 3 33 34 1 8 32 1 8 32 1 8 32 20 23 20 23 22 37 38 22 37 38 6 9 6 9 41 42 43 41 42 43 26 39 40 26 39 40 26 39 40 25 44 45 25 44 45 48 49 50 48 49 50 48 49 50 27 46 47 27 46 47 27 46 47 51 52 53 51 52 53 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-10.3164 -135.7419 106.1178 -136.4224 -13.3172 107.4789 -118.8482 130.2686 5.2135 -1.4221 176.827 -128.706 -6.8922 113.4305 -0.9346 179.1019 43.8297 -73.6571 162.1419 -135.65 106.8632 -17.3378 179.5584 -2.928 -0.9855 176.5281 -0.7371 -179.8934 179.7913 0.635 -178.8626 0.2957 0.6839 179.8422 179.4294 -0.8467 -0.1136 179.6103 -84.3487 35.0788 159.2594 29.7094 149.1369 -86.6826 153.9188 -86.6537 37.5268 78.8171 -42.0884 -163.5638 -37.1198 -158.0253 80.4993 -159.8888 79.2057 -42.2696 -169.9198 69.3179 -53.8381 71.4226 -49.3397 -172.4957 -52.3454 -173.1077 63.7363 31.6801 150.782 -87.8914 152.7467 -88.1514 33.1752 -85.6995 33.4024 154.7291 0.3599 179.36 -176.979 2.0211 156.5456 -82.7194 31.5548 -25.3154 95.4196 -150.3062 -179.8089 0.4848 1.1347 -178.5716 0.9453 -120.1389 122.2496 179.9511 58.8669 -58.7445 -67.7494 170.4248 54.6185 174.2435 52.4177 -63.3886 55.7155 -66.1103 178.0834 -141.1899 -17.2838 98.5441 38.8482 162.7543 -81.4178 -57.9231 62.588 -177.8462 62.9135 -176.5753 -57.0095 -179.9185 -59.4073 60.1584 -177.097 60.9094 -55.1514 60.2513 -61.7423 -177.8031 -57.7809 -179.7744 64.1648 -179.6377 60.4045 -59.8313 -58.4431 -178.4009 61.3633 59.2663 -60.6915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.177903"
                                 y3="-0.5219"
                                 z3="1.463471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.150337"
                                 y3="1.700859"
                                 z3="0.343942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.167383"
                                 y3="-1.484392"
                                 z3="1.439736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.656063"
                                 y3="1.290166"
                                 z3="1.467903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.62148"
                                 y3="0.943936"
                                 z3="-1.191748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.449573"
                                 y3="-1.76958"
                                 z3="-1.419344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.805405"
                                 y3="-0.018762"
                                 z3="1.966364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.180495"
                                 y3="-0.065445"
                                 z3="0.314923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.56245"
                                 y3="-0.255835"
                                 z3="0.011608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.149439"
                                 y3="0.752306"
                                 z3="-0.106215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.117966"
                                 y3="-0.507341"
                                 z3="0.795645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.190776"
                                 y3="1.46292"
                                 z3="0.108987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.016409"
                                 y3="0.555692"
                                 z3="1.030409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.144007"
                                 y3="-0.572089"
                                 z3="1.929108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.994654"
                                 y3="-1.126486"
                                 z3="-0.590668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.494057"
                                 y3="0.38746"
                                 z3="0.668541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.380346"
                                 y3="1.73817"
                                 z3="-0.315842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.038812"
                                 y3="-1.733049"
                                 z3="-1.211223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.164396"
                                 y3="2.879546"
                                 z3="0.253723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.426826"
                                 y3="-1.327182"
                                 z3="-0.944929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.482092"
                                 y3="-1.058547"
                                 z3="1.441059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.659276"
                                 y3="2.551681"
                                 z3="0.371824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.84322"
                                 y3="-2.84627"
                                 z3="-2.182536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.313608"
                                 y3="-2.072273"
                                 z3="0.714397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.900682"
                                 y3="-1.437039"
                                 z3="-0.557043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.34313"
                                 y3="2.429959"
                                 z3="-0.984288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.681496"
                                 y3="-2.458094"
                                 z3="-1.3751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.359194"
                                 y3="0.493723"
                                 z3="-1.167721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.154736"
                                 y3="-1.444586"
                                 z3="0.192066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.021764"
                                 y3="2.454326"
                                 z3="0.586219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.702024"
                                 y3="1.687651"
                                 z3="-0.844868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.393981"
                                 y3="1.045976"
                                 z3="1.965013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.581566"
                                 y3="0.409999"
                                 z3="2.195774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.719044"
                                 y3="-1.058114"
                                 z3="2.828287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.954647"
                                 y3="-1.4328"
                                 z3="-0.759298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.514233"
                                 y3="0.062812"
                                 z3="0.249067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.758933"
                                 y3="3.160242"
                                 z3="1.252981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.01112"
                                 y3="3.771028"
                                 z3="-0.394349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.148998"
                                 y3="3.342209"
                                 z3="0.975617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.788395"
                                 y3="1.610241"
                                 z3="0.954629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.201784"
                                 y3="-2.549991"
                                 z3="-3.023357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.393115"
                                 y3="-3.72759"
                                 z3="-1.703566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.804296"
                                 y3="-3.177514"
                                 z3="-2.615248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.708042"
                                 y3="-2.968637"
                                 z3="0.456386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.125031"
                                 y3="-2.431305"
                                 z3="1.382601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.083769"
                                 y3="-0.996422"
                                 z3="-1.171825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.556832"
                                 y3="-0.585548"
                                 z3="-0.280412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.32513"
                                 y3="3.373537"
                                 z3="-1.540216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.85179"
                                 y3="1.671624"
                                 z3="-1.612797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.392554"
                                 y3="2.134479"
                                 z3="-0.873402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.102885"
                                 y3="-1.996443"
                                 z3="-2.277068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.516573"
                                 y3="-2.885383"
                                 z3="-0.807846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.046748"
                                 y3="-3.289325"
                                 z3="-1.704367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                        </bondArray>
                        <formula concise="C18H26N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.20179999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26N2O7/c1-4-6-15(21)25-10-13-12(27-16(22)7-5-2)8-14(26-13)20-9-11(3)17(23)19-18(20)24/h9,12-14,19H,4-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,23,25,22,24,19,12,15,14,18,10,11,13,21,17,20,16,9,8,7,5,6,4,3,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:53OOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s10;s1s8s12;s3s11;s8;s4s8s9;s2s5;s15;s17;s6s9s18;s3s7;s19;s18;s21;s24;s22;s25;s10;s11;s12;s12;s13;s14;s14;s15;s9;s19;s19;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3564059 0.0838632 0.0773794</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.75345 -18.75008 -14.06611 -14.04856 -10.04795 -10.04265 -10.03432 -10.01775 -10.01453 -9.98930 -9.98086 -9.97262 -9.96124 -9.93143 -9.93011 -9.91769 -9.91382 -9.90020 -9.89671 -9.89279 -9.88501 -9.87363 -1.04865 -1.03891 -1.01157 -0.99624 -0.98833 -0.96578 -0.95702 -0.89727 -0.84912 -0.76036 -0.75819 -0.74229 -0.72765 -0.72266 -0.67527 -0.65282 -0.65034 -0.63198 -0.61903 -0.60030 -0.58765 -0.55819 -0.55059 -0.53863 -0.53067 -0.52329 -0.51157 -0.50173 -0.48403 -0.47267 -0.46483 -0.45664 -0.45089 -0.43979 -0.43474 -0.42859 -0.42627 -0.42227 -0.41357 -0.41106 -0.40003 -0.39743 -0.38769 -0.38658 -0.38337 -0.37834 -0.37428 -0.37353 -0.37094 -0.36297 -0.35885 -0.35649 -0.35089 -0.34786 -0.33909 -0.33586 -0.33032 -0.31954 -0.31608 -0.31264 -0.30910 -0.30666 -0.30051 -0.29646 -0.28937 -0.28785 -0.27336 -0.26607 -0.25628 -0.24931 -0.24620 -0.24104 -0.24017 -0.22045 -0.20893</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.07882 -0.05650 -0.04258 -0.02891 0.00450 0.03525 0.04885 0.05929 0.06199 0.06558 0.07592 0.07988 0.08424 0.08711 0.09164 0.09849 0.10361 0.10364 0.10716 0.11453 0.12058 0.12513 0.12906 0.13074 0.13596 0.13797 0.14045 0.14563 0.15336 0.15707 0.15852 0.16185 0.16510 0.17187 0.17586 0.17692 0.17970 0.18159 0.18413 0.18769 0.19043 0.19323 0.19773 0.20243 0.20912 0.21131 0.21456 0.22074 0.22270 0.22746 0.23532 0.23950 0.24416 0.25025 0.25130 0.25552 0.26007 0.26541 0.26764 0.27094 0.27502 0.28043 0.28542 0.28689 0.28884 0.28986 0.30093 0.30518 0.30905 0.31284 0.32292 0.32418 0.33124 0.33936 0.34002 0.35071 0.35514 0.35968 0.36812 0.37293 0.37449 0.38033 0.38718 0.38952 0.39425 0.40280 0.41614 0.42070 0.42425 0.43963 0.44616 0.44922 0.45259 0.45596 0.46463 0.47968 0.48195 0.49015 0.49793 0.50455 0.51304 0.52130 0.52621 0.53062 0.53876 0.54600 0.55113 0.56367 0.56886 0.57460 0.58743 0.59667 0.61153 0.61320 0.64198 0.65857 0.66614 0.68666 0.70832 0.71106 0.72535 0.73541 0.74054 0.76059 0.77494 0.78991 0.80302 0.80525 0.81650 0.82696 0.83631 0.84098 0.85475 0.85996 0.86490 0.87388 0.88123 0.88952 0.90044 0.91071 0.91267 0.92205 0.93668 0.95171 0.95947 0.96449 0.96797 0.98581 0.99016 1.00376 1.00875 1.02173 1.03331 1.03946 1.04621 1.05259 1.05768 1.07159 1.07269 1.09485 1.10432 1.10637 1.11623 1.12118 1.13206 1.14101 1.14813 1.16275 1.16835 1.18648 1.20818 1.22400 1.23082 1.26328 1.27689 1.27946 1.29704 1.31342 1.33243 1.34093 1.34597 1.37344 1.40537 1.43703 1.50643 1.55400 1.66846 1.67767 1.70145 1.73796 1.77868 1.80849 1.82543 22.30393 22.39261 22.40028 22.40180 22.42148 22.50829 22.54773 22.55003 22.55259 22.56564 22.61863 22.62913 22.63344 22.63816 22.65363 22.67032 22.67963 22.73441 31.45733 31.48662 41.49126 41.53184 41.53921 41.54951 41.55715 41.55814 41.58069</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">-4.5136 0.4397 -1.3374</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.1579 -154.9510 -167.5570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3670 1.8521 -2.8482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.9360 16.2710 3.6650 7.3670 1.8521 -2.8482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-169.1974 61.4504 -41.7118 -33.5732 50.8498 21.5843 13.3921 9.3147 -19.8101 -23.5359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15371.9029 -2707.9532 -1459.6467 1279.3385 735.6007 602.4641 -224.0281 280.9721 -232.7879 -2944.4465 -2875.6153 -705.5928 -303.5397 60.7336 232.5919</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.10156"
                                 y3="-0.891324"
                                 z3="0.966247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.273031"
                                 y3="0.966095"
                                 z3="0.187322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.375131"
                                 y3="-2.202153"
                                 z3="0.859522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.543571"
                                 y3="2.310907"
                                 z3="0.73817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.188539"
                                 y3="0.726883"
                                 z3="-1.130166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.111553"
                                 y3="-0.389491"
                                 z3="-0.620544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.773611"
                                 y3="-0.715509"
                                 z3="1.99812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.07856"
                                 y3="0.104621"
                                 z3="0.038805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.29402"
                                 y3="0.907468"
                                 z3="0.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.584612"
                                 y3="-0.099675"
                                 z3="-0.588144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.200324"
                                 y3="-1.271703"
                                 z3="0.347517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.786076"
                                 y3="0.451696"
                                 z3="-1.012247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.633218"
                                 y3="0.306132"
                                 z3="0.275014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.171534"
                                 y3="-1.590718"
                                 z3="1.486822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.556709"
                                 y3="-1.122498"
                                 z3="-0.431242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.945882"
                                 y3="1.191395"
                                 z3="0.317044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.602231"
                                 y3="1.286575"
                                 z3="-0.177191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.884392"
                                 y3="-1.375687"
                                 z3="-0.680588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.166444"
                                 y3="2.329983"
                                 z3="0.763041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.863302"
                                 y3="-0.303821"
                                 z3="-0.434516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.632708"
                                 y3="-1.66356"
                                 z3="1.192859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.326618"
                                 y3="3.143511"
                                 z3="0.148611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.400487"
                                 y3="-2.704135"
                                 z3="-1.174343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.740011"
                                 y3="-2.386122"
                                 z3="0.45227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.854524"
                                 y3="-1.420281"
                                 z3="-0.021896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.882863"
                                 y3="4.063282"
                                 z3="-1.009253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.008163"
                                 y3="-2.177977"
                                 z3="-0.710077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.237285"
                                 y3="-0.413046"
                                 z3="-1.41944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.045073"
                                 y3="-2.180647"
                                 z3="-0.269661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.729853"
                                 y3="1.495224"
                                 z3="-1.356092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.209176"
                                 y3="-0.169598"
                                 z3="-1.823026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.54226"
                                 y3="1.189155"
                                 z3="0.927776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.451533"
                                 y3="-0.68968"
                                 z3="2.054765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.731185"
                                 y3="-2.34579"
                                 z3="2.158044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.79132"
                                 y3="-1.893507"
                                 z3="-0.54867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.948402"
                                 y3="1.673833"
                                 z3="0.249304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.519694"
                                 y3="1.768209"
                                 z3="1.651938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.345096"
                                 y3="2.984441"
                                 z3="1.105801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.783234"
                                 y3="3.749743"
                                 z3="0.954003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.105643"
                                 y3="2.44463"
                                 z3="-0.20948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.579831"
                                 y3="-3.426872"
                                 z3="-1.321806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.124539"
                                 y3="-3.132325"
                                 z3="-0.457677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.944017"
                                 y3="-2.582313"
                                 z3="-2.128709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.304599"
                                 y3="-2.943641"
                                 z3="-0.394311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.175126"
                                 y3="-3.135356"
                                 z3="1.145533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.415063"
                                 y3="-0.678875"
                                 z3="-0.715469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.232903"
                                 y3="-0.856344"
                                 z3="0.850732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.101197"
                                 y3="4.773585"
                                 z3="-0.679388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.479232"
                                 y3="3.472396"
                                 z3="-1.851366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.734406"
                                 y3="4.653606"
                                 z3="-1.393092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.79285"
                                 y3="-1.477843"
                                 z3="-1.049061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.479214"
                                 y3="-2.904989"
                                 z3="-0.021376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.650353"
                                 y3="-2.735292"
                                 z3="-1.59623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H26N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.20179999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26N2O7/c1-4-6-15(21)25-10-13-12(27-16(22)7-5-2)8-14(26-13)20-9-11(3)17(23)19-18(20)24/h9,12-14,19H,4-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,23,25,22,24,19,12,15,14,18,10,11,13,21,17,20,16,9,8,7,5,6,4,3,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:53OOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s10;s1s8s12;s3s11;s8;s4s8s9;s2s5;s15;s17;s6s9s18;s3s7;s19;s18;s21;s24;s22;s25;s10;s11;s12;s12;s13;s14;s14;s15;s9;s19;s19;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3492703 0.0795161 0.0695161</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= 300 300 300 302 302 MxSgAt= 53 MxSgA2= 53.</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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= 23005 NPrTT= 117048 LenC2= 18063 LenP2D= 54024.</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= 322 RedAO= T EigKep= 1.55D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53.</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">-1335.26524198133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.91468157529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.350560406044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.69168599786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.777004422569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.80239116401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110705166157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.91844700516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116055841145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94392000174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025472996585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94686554664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002945544894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94725164694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386100305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94728398900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032342060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94749434829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210359283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94749743356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003085276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94749699865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000434915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750074215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003743509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750087841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750089178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750089252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750089258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.94750089260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1335.94750089</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">1.331083775617e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.378723925161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.083734500785e+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=      333572 IEndB=      333572 NGot=   402653184 MDV=   402440259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440259 LenY=   402336134</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">-1.77577645e+00 1.73002947e-01 -5.26187776e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="53">8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002903389 -0.004131908 0.009712129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003178460 0.012168537 0.012454102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002209057 -0.013383749 -0.006402245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011052416 0.049534464 0.044572186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022971099 -0.040980828 -0.050528407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059585132 -0.037344172 -0.037938238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027690050 0.055626465 0.025408903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012548085 -0.004045573 -0.001425993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021183176 -0.002963761 0.000094957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477379 -0.001318543 -0.008110661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674410 -0.011916237 0.002023706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007374363 0.015942011 -0.003004952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020457924 -0.000899024 0.006295691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230654 -0.001572380 0.004303480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006322043 0.019195819 0.014942596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009055602 -0.037352029 -0.036285417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020805962 0.036938197 0.041432950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011213827 -0.006574882 -0.007469705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006210798 0.011020839 0.009026429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044346833 0.041479919 0.040259605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017081479 -0.054211479 -0.015808021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008111348 -0.002498505 0.008972435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001369462 -0.012342819 -0.010234991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006902885 -0.010088941 0.002442954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023320 0.008358132 -0.005320165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003843597 -0.004279683 -0.007251970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773076 -0.000514463 -0.005277720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001465720 -0.000580906 0.005972011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007350231 0.005157809 0.002345140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002170225 -0.007600937 -0.000765823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001445834 -0.004155109 0.002417676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003378945 -0.000992823 -0.016529804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002366885 -0.003636826 -0.000778625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004696387 0.004119803 -0.004526532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003476797 0.000029615 0.000348946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005891273 -0.002113576 -0.001717993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000784941 -0.004764176 -0.007404684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326014 -0.002281052 -0.000635914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001005525 0.000723060 -0.001347149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002238017 0.006688617 -0.003483772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003713713 0.000505018 -0.003228825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002648057 -0.003497098 0.000984295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302847 0.002489924 0.002293305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000157901 0.007097009 0.001520781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000631838 0.003285040 -0.001923290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002800541 -0.002702269 0.002977622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875141 -0.002071779 0.000305833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394791 0.007263421 -0.003018467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000608092 -0.001092365 -0.000327157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006557523 -0.000993013 0.001013627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002120157 0.002224559 -0.004412285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004794232 -0.002345655 0.004255867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004393611 -0.004601700 -0.001218422</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059585132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015993840</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">-1335.98810968839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811591797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006229575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811575222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811595086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811596080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811596281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811596311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98811596307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1335.98811596</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">1.329804972603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.262997939923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026665905570e+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=      333572 IEndB=      333572 NGot=   402653184 MDV=   402440259</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440259 LenY=   402336134</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="322">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-18.819233 -18.818576 -18.796865 -18.775998 -18.772248 -18.758830 -18.750708 -14.079967 -14.059771 -10.056229 -10.041791 -10.039979 -10.021593 -10.014658 -9.988870 -9.985683 -9.975649 -9.967969 -9.938571 -9.936862 -9.917504 -9.914186 -9.905193 -9.901605 -9.898918 -9.887863 -9.884553 -1.022144 -1.016150 -0.999504 -0.976892 -0.960231 -0.944807 -0.941944 -0.905379 -0.859429 -0.759254 -0.756142 -0.737128 -0.725437 -0.720297 -0.672746 -0.658291 -0.650215 -0.637027 -0.625981 -0.605497 -0.585257 -0.559373 -0.552451 -0.536607 -0.529259 -0.521110 -0.507076 -0.500416 -0.482367 -0.468071 -0.457802 -0.454671 -0.449950 -0.443487 -0.430559 -0.427546 -0.426478 -0.418350 -0.412554 -0.410006 -0.395983 -0.391823 -0.386308 -0.383574 -0.381989 -0.380087 -0.373172 -0.369664 -0.367139 -0.364213 -0.357163 -0.355720 -0.349583 -0.345996 -0.344659 -0.332347 -0.326587 -0.320749 -0.313747 -0.310416 -0.306992 -0.302692 -0.301953 -0.299726 -0.295906 -0.290275 -0.272316 -0.268964 -0.253779 -0.251034 -0.244751 -0.241013 -0.238480 -0.219254 -0.214668 -0.083093 -0.061738 -0.054870 -0.044270 0.005760 0.026153 0.048090 0.055038 0.061694 0.063729 0.074175 0.078810 0.083616 0.088168 0.092518 0.095385 0.099375 0.104820 0.107228 0.114270 0.118691 0.120648 0.124542 0.127602 0.133147 0.137928 0.139837 0.142111 0.143556 0.147656 0.153755 0.156899 0.161914 0.163621 0.165124 0.167155 0.170722 0.171842 0.174224 0.180193 0.182404 0.184528 0.190053 0.194964 0.199367 0.202066 0.203875 0.209109 0.214968 0.216717 0.224216 0.228386 0.235478 0.238722 0.242005 0.254091 0.257897 0.260156 0.262431 0.265338 0.270763 0.274118 0.279703 0.283066 0.287504 0.292284 0.298298 0.301022 0.303619 0.308181 0.311128 0.318477 0.319935 0.330904 0.334707 0.341714 0.347183 0.350697 0.353723 0.361106 0.362274 0.367574 0.370090 0.375395 0.386056 0.390885 0.396398 0.406284 0.408777 0.416289 0.428500 0.436387 0.441786 0.448770 0.451236 0.459548 0.464849 0.470402 0.475764 0.481877 0.492774 0.494619 0.505681 0.510506 0.518578 0.531375 0.540586 0.547752 0.552810 0.561592 0.577806 0.584341 0.605620 0.610256 0.635560 0.639239 0.655023 0.679727 0.684959 0.698774 0.718233 0.735922 0.742972 0.760690 0.777969 0.779268 0.787797 0.803873 0.819028 0.827849 0.828154 0.836204 0.850415 0.857311 0.865425 0.873922 0.877753 0.884464 0.895886 0.904374 0.909278 0.921759 0.929072 0.938598 0.960276 0.964959 0.976739 0.979042 0.998182 1.002146 1.011443 1.020728 1.030597 1.037859 1.042651 1.050046 1.053395 1.065335 1.073144 1.078840 1.090252 1.096894 1.099853 1.104677 1.112799 1.117364 1.127812 1.133344 1.143599 1.156576 1.177126 1.202531 1.213799 1.227711 1.236044 1.242948 1.260226 1.279549 1.301649 1.323409 1.348265 1.368139 1.387194 1.424536 1.432697 1.515770 1.662960 1.698259 1.699757 1.744431 1.777341 1.784235 1.842522 22.303640 22.379922 22.387873 22.395361 22.429975 22.503574 22.534717 22.538879 22.546472 22.560914 22.602600 22.610061 22.628123 22.632089 22.637071 22.654993 22.661479 22.715335 31.450604 31.468366 41.493237 41.525833 41.533072 41.549388 41.552500 41.568974 41.569800</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">29.115209 29.115721 29.116794 29.116492 29.116612 29.117569 29.117413 22.044399 22.043568 15.958640 15.957193 15.957191 15.956788 15.959880 15.958051 15.957998 15.954637 15.957202 15.954501 15.954905 15.955966 15.955507 15.956334 15.958984 15.958694 15.957678 15.957726 2.437366 2.504542 2.213707 2.379670 2.553104 2.798067 2.817507 2.275291 2.203734 1.697507 1.699134 1.537327 1.461658 1.540850 1.635077 1.632223 1.515649 1.608221 1.575807 1.674651 1.668946 1.716792 1.533328 1.457839 1.434365 1.521453 1.565868 1.669681 1.450030 1.287676 1.360502 1.518932 1.450725 1.425843 1.260510 1.264884 1.506060 1.573491 1.858365 1.976262 1.381098 1.404032 2.150688 1.162203 1.401284 1.315307 1.534211 1.567805 1.549853 1.311210 1.575566 1.308499 1.513781 1.398708 1.512867 1.441365 1.797480 1.715604 1.612875 2.013073 1.793788 1.393134 1.457934 1.457449 1.111976 1.138120 2.360487 2.277292 2.301781 2.172748 2.386723 2.407230 2.309825 2.358239 1.913954 1.865845 2.182763 2.305495 2.228863 2.285975 2.180851 2.228172 1.482943 1.526917 1.897777 1.462167 1.486749 1.792156 1.073885 1.426224 1.543013 1.423949 1.199969 1.466144 1.777647 1.577998 1.177182 1.622764 1.617898 1.607354 1.543907 1.492757 1.273187 1.201384 1.467905 1.369138 1.352660 1.510154 1.315835 1.421577 1.273831 1.295727 1.483323 1.110204 1.446313 1.573628 1.554166 1.540508 1.483466 1.376387 1.444295 1.745239 1.352047 1.403785 1.643603 1.423187 1.655743 1.582230 1.672244 1.447597 1.351558 1.689989 1.654224 1.583385 1.475324 1.481060 1.289718 1.812113 1.574939 1.393307 1.816794 1.636854 2.168384 1.761354 1.683527 1.722751 1.898253 1.814807 1.706589 2.058192 1.747437 1.942932 2.110201 2.030183 2.475617 1.907700 1.781652 1.755104 2.087543 2.163624 2.003121 2.352936 2.000318 2.041870 1.819606 2.194947 2.216970 2.354631 2.181779 2.087605 2.783114 2.282201 2.204885 2.162673 2.130126 2.613906 2.869494 2.543775 2.138854 2.158509 2.282620 2.823201 1.768001 1.987922 1.991511 2.319738 2.212298 2.134258 2.143426 2.007049 2.328422 2.271042 2.490084 2.360558 2.503737 2.525784 2.625853 2.568202 2.595265 2.566119 2.654733 2.765418 2.885920 2.730208 2.761407 2.774029 2.849952 2.790422 2.779463 2.698512 2.741427 2.664305 2.861519 2.840436 2.898628 2.872727 2.980354 2.885793 3.013644 2.987331 2.959122 2.937241 2.912475 2.969121 2.896411 2.869119 2.967893 2.866194 2.913990 2.815183 2.746616 2.806176 2.590973 2.701318 2.843498 2.576643 2.743587 2.734106 2.742929 2.688407 2.744984 2.801058 2.764307 2.706118 2.737675 2.917485 2.869459 2.717815 2.897334 2.728157 2.834323 2.921419 2.832702 2.994813 3.072292 2.994073 2.904152 3.720238 3.026381 3.261151 3.566153 5.153622 5.097650 5.153695 5.262061 5.374733 5.224911 5.298567 57.402980 57.407882 57.400860 57.403573 57.411854 57.409577 57.395410 57.409179 57.409416 57.402985 57.387787 57.396151 57.393572 57.394545 57.374670 57.374437 57.372998 57.397150 80.075006 80.075336 105.847934 105.844204 105.844695 105.841224 105.842996 105.840004 105.842498</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.329804972603D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25902.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T10:19:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="322">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="322">1.13234 0.85934 0.94225 0.91800 1.01494 1.16908 1.25136 0.21442 0.34698 0.41358 1.13237 0.85925 0.94843 0.90033 1.03425 1.18280 1.22200 0.19217 0.39189 0.41420 1.13236 0.85929 0.95000 0.88379 1.00975 1.18828 1.24277 0.14681 0.38808 0.44993 1.13242 0.85927 0.96869 0.83565 1.29567 1.06059 1.06440 0.42394 0.28767 0.30637 1.13242 0.85921 0.96961 0.84556 1.25424 1.10229 1.06498 0.41894 0.29315 0.27975 1.13242 0.85925 0.97100 0.83427 1.13507 1.15781 1.12344 0.25380 0.37713 0.36460 1.13242 0.85922 0.96886 0.84552 1.28361 1.08055 1.05730 0.43131 0.22940 0.34876 1.15922 0.83099 0.82664 0.71062 0.95828 1.05287 1.06864 0.09753 0.23399 0.25488 1.15924 0.83102 0.83197 0.73975 0.97700 1.05544 1.06941 0.21158 0.26048 0.29345 1.17440 0.81400 0.74438 0.57310 0.80435 0.81439 0.95070 0.03124 0.00705 0.19550 1.17446 0.81389 0.75197 0.54975 0.74689 0.94083 0.86590 0.01180 0.13034 0.04419 1.17423 0.81414 0.72591 0.64687 0.86617 0.91292 0.91440 0.09582 0.17852 0.19959 1.17449 0.81401 0.75418 0.55729 0.79299 0.80159 0.92559 0.01396 0.04375 0.17961 1.17437 0.81403 0.74474 0.68505 0.79782 0.90378 0.90512 0.07794 0.17381 0.13164 1.17438 0.81401 0.76238 0.46936 0.98083 0.80832 0.80391 0.11529 0.09315 0.11082 1.17440 0.81439 0.79279 0.12091 0.85143 0.84311 0.83216 0.17017 0.08864 0.10270 1.17462 0.81382 0.81547 0.22366 0.81037 0.85716 0.79092 0.04189 0.07185 0.10471 1.17426 0.81406 0.74611 0.41234 0.88700 0.87874 0.86927 -0.11196 0.05890 0.07439 1.17422 0.81419 0.72531 0.65345 0.89456 0.87594 0.92533 0.08826 0.15095 0.20633 1.17450 0.81394 0.79339 0.22296 0.93075 0.79559 0.78847 0.12039 0.12784 0.13539 1.17460 0.81382 0.81381 0.22442 0.82288 0.86756 0.77449 0.04020 0.06761 0.12158 1.17425 0.81428 0.72154 0.63021 0.83343 0.94272 0.89382 0.06165 0.20998 0.10671 1.17414 0.81433 0.72072 0.73731 0.95428 0.89516 0.90424 0.25444 0.17263 0.18283 1.17422 0.81418 0.72572 0.65452 0.91825 0.88899 0.88818 0.16418 0.14035 0.11081 1.17426 0.81428 0.72409 0.61842 0.91195 0.89605 0.85853 0.16192 0.10801 0.09058 1.17421 0.81437 0.72416 0.68176 0.91711 0.92773 0.88211 0.21059 0.23410 0.15101 1.17422 0.81434 0.72590 0.67927 0.91068 0.89967 0.91185 0.19728 0.18206 0.20357 0.50809 0.21340 0.51276 0.22385 0.50210 0.21711 0.50914 0.22768 0.50267 0.21143 0.50202 0.23043 0.50824 0.23358 0.51326 0.23339 0.47843 0.16477 0.50482 0.23993 0.50410 0.26719 0.51421 0.27581 0.50472 0.22409 0.51098 0.26157 0.50986 0.25606 0.50353 0.22324 0.50611 0.26128 0.50597 0.27222 0.50836 0.24626 0.51301 0.26647 0.51581 0.27757 0.51044 0.22835 0.51509 0.27187 0.51359 0.25799 0.51462 0.27330 0.51459 0.27097</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.262307 -0.277679 -0.251056 -0.234664 -0.220134 -0.208785 -0.236954 -0.193669 -0.429350 -0.109105 -0.030031 -0.528567 -0.057457 -0.408304 -0.132439 0.209294 0.295525 0.196907 -0.508524 0.096784 0.279019 -0.388597 -0.810086 -0.479396 -0.358086 -0.717148 -0.698828 0.278507 0.263392 0.280790 0.263183 0.285897 0.267550 0.258179 0.253345 0.356795 0.255243 0.228708 0.209979 0.271190 0.227444 0.234078 0.273234 0.232614 0.221811 0.245378 0.220518 0.206612 0.261207 0.213035 0.228424 0.212079 0.214446</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="322">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="322">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="322">1.13242 0.85928 0.94567 0.93739 1.06358 1.11490 1.22164 0.29914 0.29659 0.40951 1.13241 0.85925 0.94668 0.92617 1.05748 1.14536 1.21108 0.23404 0.36394 0.41472 1.13242 0.85926 0.95072 0.90389 0.97253 1.21420 1.22423 0.15617 0.41863 0.44633 1.13252 0.85919 0.97302 0.85873 1.26731 1.05025 1.06354 0.41946 0.26228 0.37644 1.13252 0.85914 0.97252 0.86992 1.20714 1.12070 1.05340 0.39792 0.36474 0.28417 1.13253 0.85916 0.97544 0.85641 1.03545 1.28389 1.05249 0.21584 0.44622 0.38455 1.13251 0.85916 0.97228 0.86654 1.29666 1.04173 1.04434 0.45411 0.28112 0.31335 1.15917 0.83105 0.82612 0.69655 0.96950 0.99392 1.13556 0.10268 0.07570 0.38084 1.15920 0.83104 0.83190 0.73109 0.97512 1.01307 1.12674 0.12309 0.19266 0.42192 1.17444 0.81398 0.74495 0.57812 0.88297 0.78414 0.88551 0.07805 0.01832 0.14308 1.17447 0.81395 0.74832 0.55684 0.74383 0.92359 0.87489 0.03755 0.08854 0.08489 1.17426 0.81413 0.72773 0.64578 0.85313 0.94581 0.88539 0.04928 0.30650 0.11964 1.17449 0.81403 0.75294 0.56889 0.76768 0.85168 0.89961 -0.00202 0.05184 0.12524 1.17439 0.81407 0.74668 0.65481 0.74441 0.95735 0.89293 0.04692 0.20902 0.11086 1.17438 0.81404 0.76304 0.47248 0.96789 0.84271 0.78204 0.07428 0.13133 0.20061 1.17444 0.81439 0.79249 0.12385 0.84882 0.85923 0.80110 0.14592 0.08258 0.14491 1.17473 0.81385 0.81555 0.25281 0.77271 0.81604 0.81889 0.04564 0.08277 0.08800 1.17431 0.81406 0.74951 0.40464 0.89344 0.89271 0.82385 -0.10972 -0.07177 0.18819 1.17423 0.81416 0.72511 0.66748 0.91105 0.88526 0.89687 0.13557 0.13876 0.17098 1.17454 0.81399 0.79091 0.25567 0.88181 0.84828 0.76086 0.08653 0.12813 0.16406 1.17472 0.81385 0.81389 0.25298 0.83035 0.79793 0.78319 0.03089 0.08772 0.11486 1.17429 0.81432 0.72450 0.61766 0.87528 0.89144 0.88815 0.14240 0.12687 0.10101 1.17418 0.81435 0.72383 0.73325 0.93503 0.86864 0.93011 0.20256 0.15355 0.22711 1.17425 0.81418 0.72739 0.65208 0.87799 0.89684 0.91086 0.09938 0.14888 0.17814 1.17428 0.81432 0.72413 0.61673 0.85545 0.88234 0.92061 0.07564 0.12894 0.16946 1.17425 0.81440 0.72477 0.68379 0.91356 0.90048 0.89025 0.21921 0.19429 0.17128 1.17425 0.81438 0.72469 0.68663 0.88977 0.90480 0.90783 0.17198 0.20326 0.20600 0.50714 0.19405 0.51481 0.25485 0.50752 0.21344 0.51051 0.24013 0.50926 0.20281 0.50352 0.22623 0.51224 0.24492 0.51163 0.21515 0.48127 0.15729 0.50086 0.21096 0.50766 0.25688 0.51396 0.27571 0.51141 0.26743 0.51035 0.27980 0.50529 0.24481 0.50555 0.24685 0.50919 0.25065 0.50532 0.26594 0.51100 0.24625 0.51214 0.26705 0.51054 0.28213 0.51066 0.25682 0.51096 0.27088 0.51060 0.26502 0.51063 0.28290 0.51080 0.27744</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="53">-0.280110 -0.291117 -0.278374 -0.262749 -0.262180 -0.241998 -0.261809 -0.171088 -0.405839 -0.103553 -0.046873 -0.521643 -0.004371 -0.351435 -0.222793 0.212263 0.319020 0.240780 -0.519471 0.095232 0.299614 -0.355932 -0.762609 -0.479981 -0.361907 -0.686286 -0.683603 0.298813 0.230332 0.279044 0.249366 0.287933 0.270252 0.242840 0.273215 0.361442 0.288182 0.235466 0.210330 0.221159 0.209848 0.249900 0.247602 0.240153 0.228741 0.242752 0.220810 0.207331 0.232521 0.218160 0.224387 0.206469 0.211763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.58725703e+00 -9.62149597e-01 -7.34612142e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0344 -2.4455 -1.8672</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-191.2815 -152.8403 -164.5129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0370 -1.4317 0.4420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.7366 16.7046 5.0320 -3.0370 -1.4317 0.4420</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-260.4956 21.1907 -25.1592 4.3777 10.9238 22.3408 47.6518 7.5245 -9.3133 -0.8218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18084.1571 -3329.8751 -907.6502 461.8491 651.9249 13.9677 51.4364 359.0201 66.2562 -2916.1186 -2877.9464 -684.2496 23.4524 31.7826 42.1582</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1335.988116</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.135E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.194E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.1606487,12.4194456,3.7412031,-2.2579338,-1.0644396,0.3286358</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H26N2O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.587257 -0.9621496 -0.7346121</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.10156037"
                        y3="-0.89132367"
                        z3="0.96624677">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027985 -0.000033806 0.000024416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013489 0.000001281 0.000023852</array>
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               <formula convention="iupac:inchi"
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.10156"
                        y3="-0.89132"
                        z3="0.96625"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27303"
                        y3="0.9661"
                        z3="0.18732"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.37513"
                        y3="-2.20215"
                        z3="0.85952"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.54357"
                        y3="2.31091"
                        z3="0.73817"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.18854"
                        y3="0.72688"
                        z3="-1.13017"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.11155"
                        y3="-0.38949"
                        z3="-0.62054"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.77361"
                        y3="-0.71551"
                        z3="1.99812"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.07856"
                        y3="0.10462"
                        z3="0.03881"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.29402"
                        y3="0.90747"
                        z3="0.0608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58461"
                        y3="-0.09968"
                        z3="-0.58814"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.20032"
                        y3="-1.2717"
                        z3="0.34752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.78608"
                        y3="0.4517"
                        z3="-1.01225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.63322"
                        y3="0.30613"
                        z3="0.27501"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.17153"
                        y3="-1.59072"
                        z3="1.48682"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55671"
                        y3="-1.1225"
                        z3="-0.43124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.94588"
                        y3="1.19139"
                        z3="0.31704"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60223"
                        y3="1.28658"
                        z3="-0.17719"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.88439"
                        y3="-1.37569"
                        z3="-0.68059"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.16644"
                        y3="2.32998"
                        z3="0.76304"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.8633"
                        y3="-0.30382"
                        z3="-0.43452"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.63271"
                        y3="-1.66356"
                        z3="1.19286"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.32662"
                        y3="3.14351"
                        z3="0.14861"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.40049"
                        y3="-2.70414"
                        z3="-1.17434"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.74001"
                        y3="-2.38612"
                        z3="0.45227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.85452"
                        y3="-1.42028"
                        z3="-0.0219"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.88286"
                        y3="4.06328"
                        z3="-1.00925"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.00816"
                        y3="-2.17798"
                        z3="-0.71008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.23728"
                        y3="-0.41305"
                        z3="-1.41944"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.04507"
                        y3="-2.18065"
                        z3="-0.26966"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.72985"
                        y3="1.49522"
                        z3="-1.35609"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.20918"
                        y3="-0.1696"
                        z3="-1.82303"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.54226"
                        y3="1.18915"
                        z3="0.92778"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.45153"
                        y3="-0.68968"
                        z3="2.05477"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.73119"
                        y3="-2.34579"
                        z3="2.15804"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.79132"
                        y3="-1.89351"
                        z3="-0.54867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.9484"
                        y3="1.67383"
                        z3="0.2493"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.51969"
                        y3="1.76821"
                        z3="1.65194"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.3451"
                        y3="2.98444"
                        z3="1.1058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.78323"
                        y3="3.74974"
                        z3="0.9540"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.10564"
                        y3="2.44463"
                        z3="-0.20948"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.57983"
                        y3="-3.42687"
                        z3="-1.32181"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.12454"
                        y3="-3.13233"
                        z3="-0.45768"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.94402"
                        y3="-2.58231"
                        z3="-2.12871"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.3046"
                        y3="-2.94364"
                        z3="-0.39431"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.17513"
                        y3="-3.13536"
                        z3="1.14553"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.41506"
                        y3="-0.67888"
                        z3="-0.71547"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.2329"
                        y3="-0.85634"
                        z3="0.85073"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.1012"
                        y3="4.77359"
                        z3="-0.67939"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.47923"
                        y3="3.4724"
                        z3="-1.85137"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.73441"
                        y3="4.65361"
                        z3="-1.39309"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.79285"
                        y3="-1.47784"
                        z3="-1.04906"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.47921"
                        y3="-2.90499"
                        z3="-0.02138"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.65035"
                        y3="-2.73529"
                        z3="-1.59623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
               </bondArray>
               <formula concise="C18H26N2O7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.20179999999976</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/C18H26N2O7/c1-4-6-15(21)25-10-13-12(27-16(22)7-5-2)8-14(26-13)20-9-11(3)17(23)19-18(20)24/h9,12-14,19H,4-8,10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,23,25,22,24,19,12,15,14,18,10,11,13,21,17,20,16,9,8,7,5,6,4,3,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:53OOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s10;s1s8s12;s3s11;s8;s4s8s9;s2s5;s15;s17;s6s9s18;s3s7;s19;s18;s21;s24;s22;s25;s10;s11;s12;s12;s13;s14;s14;s15;s9;s19;s19;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/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-8928.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=000254420-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000254420</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="53">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="53">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000046 0.095617 0.023632</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">-1.397237e-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">2570.5389471108</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">752</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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">C18H26N2O7</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.286409"
                                 y3="-0.834067"
                                 z3="0.925545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.084514"
                                 y3="1.026791"
                                 z3="0.143662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.156055"
                                 y3="-2.192909"
                                 z3="0.579091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.674993"
                                 y3="2.415408"
                                 z3="0.998322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.932128"
                                 y3="0.833892"
                                 z3="-1.274534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.352735"
                                 y3="-0.142323"
                                 z3="-0.343681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.633738"
                                 y3="-0.798441"
                                 z3="1.734156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.284889"
                                 y3="0.246543"
                                 z3="0.151631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.481285"
                                 y3="1.082738"
                                 z3="0.324645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.340809"
                                 y3="0.019593"
                                 z3="-0.658577">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.022013"
                                 y3="-1.19876"
                                 z3="0.225032">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.037292"
                                 y3="0.61711"
                                 z3="-0.984873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.826596"
                                 y3="0.410296"
                                 z3="0.330462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.994615"
                                 y3="-1.599691"
                                 z3="1.296833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.807529"
                                 y3="-0.943008"
                                 z3="-0.365292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.117579"
                                 y3="1.329167"
                                 z3="0.532806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.401286"
                                 y3="1.346341"
                                 z3="-0.264199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.149901"
                                 y3="-1.159493"
                                 z3="-0.565768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.028137"
                                 y3="2.323602"
                                 z3="0.70693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.095811"
                                 y3="-0.088047"
                                 z3="-0.212254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.437725"
                                 y3="-1.69532"
                                 z3="0.883106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.173913"
                                 y3="3.152669"
                                 z3="0.086286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.713464"
                                 y3="-2.448179"
                                 z3="-1.110384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.495636"
                                 y3="-2.391261"
                                 z3="0.050533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.605195"
                                 y3="-1.417625"
                                 z3="-0.419292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.69465"
                                 y3="4.145734"
                                 z3="-0.994305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.71114"
                                 y3="-2.152457"
                                 z3="-1.203821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.948249"
                                 y3="-0.255192"
                                 z3="-1.536499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.222912"
                                 y3="-2.067377"
                                 z3="-0.435524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.977193"
                                 y3="1.677916"
                                 z3="-1.270215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.509188"
                                 y3="0.051308"
                                 z3="-1.80923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.688757"
                                 y3="1.252005"
                                 z3="1.028048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.317678"
                                 y3="-0.738118"
                                 z3="1.901936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.571503"
                                 y3="-2.385469"
                                 z3="1.943445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.063198"
                                 y3="-1.718199"
                                 z3="-0.563067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.111548"
                                 y3="1.847325"
                                 z3="0.58778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.411376"
                                 y3="1.705088"
                                 z3="1.544236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.236123"
                                 y3="2.970183"
                                 z3="1.125331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.678747"
                                 y3="3.703206"
                                 z3="0.902817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.922102"
                                 y3="2.463334"
                                 z3="-0.347965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.914407"
                                 y3="-3.174331"
                                 z3="-1.337939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.411604"
                                 y3="-2.905713"
                                 z3="-0.38618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.298144"
                                 y3="-2.261872"
                                 z3="-2.029362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.011001"
                                 y3="-2.89111"
                                 z3="-0.805265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.948022"
                                 y3="-3.186774"
                                 z3="0.678064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.148305"
                                 y3="-0.629836"
                                 z3="-1.047378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.034195"
                                 y3="-0.911964"
                                 z3="0.465547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.942735"
                                 y3="4.848165"
                                 z3="-0.587418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.241328"
                                 y3="3.6118"
                                 z3="-1.849075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.538602"
                                 y3="4.743547"
                                 z3="-1.383284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.492484"
                                 y3="-1.446571"
                                 z3="-1.538573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.199629"
                                 y3="-2.926108"
                                 z3="-0.581256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.302183"
                                 y3="-2.651052"
                                 z3="-2.102738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H26N2O7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.20179999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H26N2O7/c1-4-6-15(21)25-10-13-12(27-16(22)7-5-2)8-14(26-13)20-9-11(3)17(23)19-18(20)24/h9,12-14,19H,4-8,10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,26,23,25,22,24,19,12,15,14,18,10,11,13,21,17,20,16,9,8,7,5,6,4,3,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:53OOOO1O1O1O1NNCCCCCC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s10;s1s8s12;s3s11;s8;s4s8s9;s2s5;s15;s17;s6s9s18;s3s7;s19;s18;s21;s24;s22;s25;s10;s11;s12;s12;s13;s14;s14;s15;s9;s19;s19;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3492703 0.0795161 0.0695161</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= 23005 NPrTT= 117048 LenC2= 18063 LenP2D= 54024.</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= 322 RedAO= T EigKep= 1.55D-03 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 296 296 296 296 296 MxSgAt= 53 MxSgA2= 53.</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">-1335.29200482479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.70513385795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.586870966843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.71374799027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.008614132325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.90892127936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195173289092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.95580165174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046880372379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98534236017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029540708425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98752460123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002182241057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98780666240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000282061172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98783484502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028182619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98784053757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005692551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802149634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180958769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802605168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004555341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802138812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004663555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802709304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005704920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802729199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802729620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802729639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802729636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.98802729647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</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">-1335.98802730</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">1.329805305651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.262998718030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.026666437972e+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=      334108 IEndB=      334108 NGot=   402653184 MDV=   402439723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402439723 LenY=   402335598</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=    53.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     54 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=111</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= 402652328 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= 650000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.85D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 159 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.19D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 6.58D-01 6.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 5.03D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.73D-08 2.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.68D-12 1.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 1.25D-15 2.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 751 with 162 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 235.65 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">323.419 -14.124 218.919 -2.899 19.076 164.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">512.815 -38.459 377.378 -14.869 66.720 304.072</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">PT10533.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T11:03:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.81922 -18.81857 -18.79686 -18.77599 -18.77224 -18.75883 -18.75071 -14.07997 -14.05977 -10.05623 -10.04178 -10.03997 -10.02159 -10.01465 -9.98886 -9.98568 -9.97564 -9.96797 -9.93856 -9.93685 -9.91750 -9.91419 -9.90519 -9.90160 -9.89892 -9.88786 -9.88455 -1.02214 -1.01614 -0.99950 -0.97689 -0.96023 -0.94480 -0.94194 -0.90538 -0.85943 -0.75925 -0.75614 -0.73713 -0.72544 -0.72029 -0.67274 -0.65829 -0.65021 -0.63703 -0.62598 -0.60549 -0.58525 -0.55937 -0.55245 -0.53661 -0.52926 -0.52111 -0.50707 -0.50041 -0.48236 -0.46807 -0.45780 -0.45467 -0.44994 -0.44348 -0.43056 -0.42754 -0.42648 -0.41835 -0.41255 -0.41000 -0.39598 -0.39182 -0.38631 -0.38357 -0.38199 -0.38008 -0.37317 -0.36966 -0.36714 -0.36421 -0.35716 -0.35572 -0.34958 -0.34599 -0.34466 -0.33234 -0.32658 -0.32075 -0.31375 -0.31041 -0.30699 -0.30269 -0.30195 -0.29972 -0.29590 -0.29028 -0.27231 -0.26896 -0.25378 -0.25104 -0.24474 -0.24101 -0.23848 -0.21926 -0.21467</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.08309 -0.06173 -0.05486 -0.04427 0.00577 0.02615 0.04810 0.05503 0.06170 0.06373 0.07418 0.07881 0.08362 0.08817 0.09253 0.09539 0.09938 0.10482 0.10723 0.11427 0.11870 0.12065 0.12454 0.12761 0.13315 0.13793 0.13984 0.14212 0.14356 0.14766 0.15376 0.15690 0.16192 0.16362 0.16512 0.16716 0.17072 0.17183 0.17423 0.18020 0.18241 0.18453 0.19005 0.19497 0.19937 0.20207 0.20388 0.20911 0.21499 0.21673 0.22423 0.22840 0.23549 0.23873 0.24200 0.25410 0.25793 0.26020 0.26246 0.26535 0.27077 0.27412 0.27971 0.28309 0.28750 0.29230 0.29830 0.30103 0.30369 0.30820 0.31112 0.31848 0.31994 0.33090 0.33471 0.34171 0.34715 0.35070 0.35372 0.36110 0.36229 0.36759 0.37011 0.37540 0.38607 0.39091 0.39639 0.40631 0.40877 0.41630 0.42850 0.43639 0.44178 0.44875 0.45125 0.45954 0.46484 0.47040 0.47576 0.48188 0.49279 0.49462 0.50569 0.51054 0.51860 0.53137 0.54059 0.54776 0.55282 0.56161 0.57780 0.58433 0.60565 0.61026 0.63558 0.63925 0.65504 0.67974 0.68496 0.69877 0.71823 0.73594 0.74298 0.76070 0.77797 0.77927 0.78781 0.80387 0.81904 0.82784 0.82816 0.83621 0.85044 0.85732 0.86543 0.87393 0.87775 0.88446 0.89588 0.90438 0.90929 0.92176 0.92908 0.93862 0.96029 0.96497 0.97675 0.97907 0.99819 1.00216 1.01144 1.02074 1.03061 1.03786 1.04266 1.05005 1.05341 1.06534 1.07315 1.07885 1.09025 1.09689 1.09985 1.10468 1.11280 1.11737 1.12781 1.13334 1.14360 1.15658 1.17713 1.20253 1.21380 1.22773 1.23605 1.24297 1.26024 1.27955 1.30166 1.32342 1.34827 1.36814 1.38719 1.42455 1.43271 1.51576 1.66296 1.69824 1.69974 1.74445 1.77735 1.78425 1.84252 22.30364 22.37993 22.38787 22.39537 22.42998 22.50358 22.53472 22.53888 22.54648 22.56092 22.60261 22.61007 22.62812 22.63209 22.63708 22.65499 22.66148 22.71534 31.45061 31.46836 41.49325 41.52584 41.53307 41.54939 41.55250 41.56898 41.56980</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="53">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="53">-0.280098 -0.291161 -0.278431 -0.262723 -0.262234 -0.241991 -0.261841 -0.171157 -0.405975 -0.103366 -0.046886 -0.521752 -0.004448 -0.351508 -0.222655 0.212317 0.319173 0.240777 -0.519730 0.095275 0.299775 -0.355846 -0.762637 -0.480004 -0.361951 -0.686177 -0.683575 0.298784 0.230307 0.279038 0.249365 0.287993 0.270275 0.242872 0.273178 0.361444 0.288256 0.235535 0.210305 0.221148 0.209852 0.249897 0.247600 0.240154 0.228731 0.242748 0.220817 0.207300 0.232487 0.218135 0.224382 0.206462 0.211762</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O O O O N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.280098 -0.291161 -0.278431 -0.262723 -0.262234 -0.241991 -0.261841 -0.171157 -0.044530 0.195418 0.183421 0.006651 0.283545 0.161639 0.050523 0.212317 0.319173 0.240777 0.004060 0.095275 0.299775 0.075607 -0.055287 -0.011119 0.101615 -0.028255 -0.040969</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53285946e+00 -9.43288144e-01 -8.63184844e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.23418807e+02 -1.41241976e+01 2.18919021e+02 -2.89945935e+00 1.90762267e+01 1.64600102e+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">-15.5816 -5.5312 -1.8334 -0.0008 -0.0006 0.0007 9.4244 13.3664 16.8568</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="153">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="153">6.4312 13.0550 16.7449 28.5272 34.5879 38.2253 45.7135 55.5133 63.7330 77.9160 83.5518 93.9876 108.9783 110.3891 121.3520 137.6842 147.0738 153.2940 167.4363 187.7990 214.5075 217.5175 229.1019 236.4743 261.2442 278.6954 281.0017 308.0504 314.3024 330.8159 351.2846 372.8877 381.7576 397.1507 432.7289 444.3353 463.8537 487.3951 536.3717 541.0259 551.4977 580.5508 596.7490 629.9587 644.0935 684.2644 698.3090 705.3395 716.9982 722.5216 749.2215 753.3616 774.3332 780.2521 823.4752 829.4350 835.2628 848.5536 866.5230 873.0087 881.5282 881.8895 887.0555 896.1211 922.3474 942.6142 959.2976 973.3786 1009.3611 1024.9855 1045.0557 1050.5553 1057.9230 1066.4311 1067.2876 1082.0761 1084.0975 1087.3395 1105.9310 1116.5575 1130.7927 1140.1299 1144.7132 1151.3883 1178.9261 1206.9268 1223.6823 1225.4007 1227.5094 1234.5335 1255.3223 1264.0467 1274.5162 1278.2427 1296.1593 1307.2735 1313.3898 1323.5192 1338.9796 1340.0450 1344.1946 1353.9122 1354.7082 1363.9477 1365.3645 1374.5087 1389.3183 1390.7854 1406.4007 1425.5514 1440.2129 1446.0352 1448.1622 1450.1006 1463.3023 1472.3834 1473.9609 1476.4308 1477.8639 1479.8247 1486.6283 1491.3246 1618.3323 1638.8579 1642.5152 1646.5989 1667.4369 2973.6471 2978.2938 2978.5332 2982.5675 2987.4979 2987.8047 3000.3216 3003.3486 3020.4195 3044.1874 3045.2073 3046.3433 3062.2033 3067.6997 3069.1936 3072.1487 3073.2618 3076.9442 3077.2662 3082.5806 3084.8853 3095.7195 3113.9575 3123.5928 3173.1722 3524.5107</array>
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</module>
