<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="-2.98823"
                        y3="1.71659"
                        z3="-0.57025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7484"
                        y3="1.90435"
                        z3="1.97188"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.88991"
                        y3="1.59954"
                        z3="1.68656"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.18524"
                        y3="-0.15685"
                        z3="2.13175"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.6164"
                        y3="-1.53997"
                        z3="0.69234"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.33182"
                        y3="-2.02637"
                        z3="0.48252"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.51014"
                        y3="0.61784"
                        z3="-0.93322"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83677"
                        y3="1.43559"
                        z3="0.34646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.81979"
                        y3="-0.85697"
                        z3="-0.79809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.92833"
                        y3="0.87108"
                        z3="-1.3352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19541"
                        y3="-1.79491"
                        z3="-0.52336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.94103"
                        y3="-0.05861"
                        z3="-1.02842"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.58696"
                        y3="-1.30971"
                        z3="-0.31646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.13492"
                        y3="-1.30307"
                        z3="-0.98402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.25151"
                        y3="2.04741"
                        z3="-2.02496"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.32201"
                        y3="1.55435"
                        z3="0.62578"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.10006"
                        y3="0.90109"
                        z3="1.56927"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.11573"
                        y3="-3.16127"
                        z3="-0.4446"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2631"
                        y3="0.19984"
                        z3="-1.42171"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.44005"
                        y3="-2.66334"
                        z3="-0.89889"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.57119"
                        y3="2.29851"
                        z3="-2.40926"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.43046"
                        y3="-3.59303"
                        z3="-0.63219"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.57646"
                        y3="1.37444"
                        z3="-2.10901"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.44158"
                        y3="1.90482"
                        z3="-0.52247"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.67376"
                        y3="1.62814"
                        z3="3.07557"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.12371"
                        y3="0.58771"
                        z3="-0.22438"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.00242"
                        y3="1.21192"
                        z3="2.48326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.1767"
                        y3="1.02732"
                        z3="-1.75049"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.47045"
                        y3="2.49534"
                        z3="0.16743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.93021"
                        y3="-0.57979"
                        z3="-1.1897"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.47386"
                        y3="2.77036"
                        z3="-2.26775"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.67103"
                        y3="-3.88587"
                        z3="-0.22577"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.05082"
                        y3="-0.52177"
                        z3="-1.18826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4660"
                        y3="-2.99969"
                        z3="-1.03948"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.81528"
                        y3="3.21516"
                        z3="-2.94491"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.66786"
                        y3="-4.6535"
                        z3="-0.56482"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6046"
                        y3="1.56874"
                        z3="-2.41054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.6672"
                        y3="2.68245"
                        z3="0.22877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.62992"
                        y3="2.27663"
                        z3="-1.5464"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.70827"
                        y3="2.60884"
                        z3="3.58291"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.23362"
                        y3="0.85944"
                        z3="3.73692"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.20575"
                        y3="0.64578"
                        z3="-0.38982"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.72771"
                        y3="-0.22305"
                        z3="-0.85387"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.96611"
                        y3="0.28479"
                        z3="0.8237"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.78111"
                        y3="1.1455"
                        z3="3.25073"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.9406"
                        y3="0.22917"
                        z3="1.98691"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.34061"
                        y3="1.92329"
                        z3="1.71765"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.99696"
                        y3="-2.21673"
                        z3="1.34902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C21H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</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/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/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-6871.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=000292157.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">000292157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">16 24 17 25 16 17 6 48 13 8 9 10 28 16 17 29 11 14 12 15 13 18 13 19 20 30 21 31 22 32 23 33 22 34 23 35 36 37 26 38 39 27 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3786 1.4663 1.3742 1.4665 1.2041 1.2012 1.3895 1.0169 1.3064 1.5534 1.513 1.5149 1.1313 1.5159 1.5244 1.1355 1.4092 1.4011 1.4085 1.4014 1.4882 1.4035 1.4824 1.4033 1.3967 1.0945 1.3973 1.0892 1.3965 1.0918 1.3965 1.0935 1.3981 1.0888 1.3981 1.0894 1.0888 1.0889 1.5129 1.1045 1.1055 1.5131 1.1047 1.1054 1.0962 1.1002 1.1023 1.0953 1.1027 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 17 6 5 8 8 8 9 9 10 7 7 7 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 6 6 11 9 9 20 10 10 21 1 1 3 2 2 4 11 11 22 12 12 23 14 14 22 15 15 23 18 18 20 19 19 21 1 1 1 26 26 38 2 2 2 27 27 40 24 24 24 42 42 43 25 25 25 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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="85">24 25 48 13 9 10 28 10 28 28 16 17 29 17 29 29 11 14 14 12 15 15 13 18 18 13 19 19 11 12 12 20 30 30 21 31 31 3 8 8 4 8 8 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 26 38 39 38 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">117.7635 118.2002 102.1536 115.3036 113.362 109.2843 106.3015 112.3944 107.2618 107.8941 113.5184 112.0013 107.0738 110.6807 105.784 107.3269 121.2483 119.3798 119.3508 120.9684 119.3338 119.6977 118.9298 119.9459 121.1239 119.3359 119.6527 121.0007 116.0594 128.3537 115.5778 120.4684 119.773 119.7569 120.2666 120.1461 119.587 122.1379 108.834 128.8558 123.3385 106.1054 130.5554 120.1432 119.8421 120.0116 120.2796 119.8211 119.8993 120.0992 119.925 119.9758 120.0843 119.8728 120.0428 119.9913 119.8749 120.133 120.0184 119.8824 120.0991 109.9713 108.3618 100.4778 112.7566 113.4829 111.0002 108.1363 101.4276 109.2675 113.3633 113.1129 110.7939 111.6663 111.5023 111.2299 107.9382 107.4089 106.8612 111.5093 111.8467 111.411 107.5301 107.9839 106.3017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">24 24 16 16 16 25 25 17 17 17 48 5 5 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 17 17 29 29 7 7 16 16 29 29 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 9 9 18 18 9 9 13 13 10 10 19 19 10 10 13 13 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 2 2 2 2 2 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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="120">16 16 24 24 24 17 17 25 25 25 6 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">3 8 26 38 39 4 8 27 40 41 13 11 12 16 17 29 16 17 29 16 17 29 11 14 11 14 11 14 12 15 12 15 12 15 1 3 1 3 1 3 2 4 2 4 2 4 13 18 13 18 20 30 20 30 13 19 13 19 21 31 21 31 6 12 6 12 22 32 22 32 6 11 6 11 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-2.0365 -177.6586 -75.0466 48.6135 165.0614 5.1904 -175.0877 95.4502 -145.0815 -28.0592 178.2952 -178.3693 0.4719 -69.2052 57.0405 174.4357 164.5806 -69.1738 48.2215 48.3822 174.6278 -67.9769 -99.9459 81.7364 24.601 -153.7168 143.0277 -35.2901 100.6294 -79.5172 -26.1368 153.7166 -144.1905 35.6629 -38.4183 146.343 -165.3588 19.4025 78.6958 -96.5429 116.1026 -64.2031 -116.123 63.5713 -1.141 178.5534 2.1783 -178.029 -179.5034 0.2892 178.3346 -2.1444 -0.0154 179.5055 0.7627 179.5844 -179.0902 -0.2685 -179.7745 0.0185 0.0808 179.8738 150.2449 -28.7477 -29.5452 151.4622 -0.2775 -179.6362 179.5105 0.1518 -151.5686 27.2773 29.626 -151.5281 0.2571 -179.7731 179.0587 -0.9715 -0.2723 179.6642 -179.7933 0.1431 0.1208 -179.9798 -179.6733 0.2261 -0.0101 -179.6708 179.3475 -0.3131 -0.0563 179.961 179.9739 -0.0088 0.2851 179.9449 -179.6514 0.0084 -0.1335 179.8492 179.9672 -0.0501 -167.9484 -47.1044 72.0714 70.9938 -168.1623 -48.9865 -56.304 64.54 -176.2842 170.9672 -68.5816 50.2371 59.3377 179.7889 -61.3924 -67.8793 52.5719 171.3906</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">265</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 18473 LenP2D= 57892.</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= 312 RedAO= T EigKep= 2.07D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 14 out of a maximum of 265</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="138">0.00175 0.00337 0.00446 0.00539 0.00594 0.00755 0.00804 0.01016 0.01099 0.01351 0.01467 0.01536 0.01646 0.01752 0.01808 0.01906 0.02082 0.02085 0.02087 0.02096 0.02097 0.02103 0.02116 0.02120 0.02122 0.02123 0.02126 0.02130 0.02158 0.02671 0.03430 0.04043 0.04149 0.04812 0.05056 0.05141 0.05318 0.05397 0.05563 0.05597 0.05659 0.05707 0.05778 0.05862 0.06006 0.06788 0.06973 0.11624 0.11690 0.13706 0.13825 0.15133 0.15630 0.15907 0.15990 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16012 0.16028 0.16065 0.16307 0.16316 0.18079 0.19294 0.20459 0.21880 0.21946 0.22086 0.22313 0.22601 0.22693 0.23550 0.24204 0.24305 0.24401 0.24624 0.24879 0.25166 0.25458 0.25652 0.26143 0.28635 0.29379 0.29754 0.30084 0.30359 0.30638 0.30895 0.31124 0.31620 0.32335 0.32919 0.33111 0.33116 0.33161 0.33188 0.33343 0.33419 0.33712 0.33804 0.33949 0.34142 0.34232 0.34344 0.34612 0.34890 0.34909 0.34941 0.34953 0.35054 0.35693 0.36288 0.38354 0.38629 0.40440 0.41346 0.41560 0.41752 0.44210 0.44779 0.44976 0.45441 0.45670 0.45785 0.46044 0.46107 0.47192 0.49836 0.52501 0.56326 0.74712 0.94322 1.03421</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.04380358D-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">0.00106051 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000011 0.005522 0.001061</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">-1.270469e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">16 24 17 25 16 17 6 48 13 8 9 10 28 16 17 29 11 14 12 15 13 18 13 19 20 30 21 31 22 32 23 33 22 34 23 35 36 37 26 38 39 27 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4011 1.4998 1.3969 1.4989 1.2476 1.2471 1.4659 0.9916 1.3303 1.5927 1.5213 1.5249 1.1057 1.5333 1.5294 1.1063 1.4215 1.4155 1.4288 1.4141 1.4937 1.4206 1.4884 1.4265 1.4092 1.0949 1.4094 1.0972 1.4068 1.0933 1.4082 1.0896 1.4156 1.0957 1.4141 1.0955 1.0955 1.0955 1.5306 1.1042 1.1017 1.5308 1.1019 1.1041 1.1059 1.1041 1.1026 1.1064 1.1024 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">16 17 6 5 8 8 8 9 9 10 7 7 7 16 16 17 7 7 11 7 7 12 9 9 13 10 10 13 6 6 11 9 9 20 10 10 21 1 1 3 2 2 4 11 11 22 12 12 23 14 14 22 15 15 23 18 18 20 19 19 21 1 1 1 26 26 38 2 2 2 27 27 40 24 24 24 42 42 43 25 25 25 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 2 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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="85">24 25 48 13 9 10 28 10 28 28 16 17 29 17 29 29 11 14 14 12 15 15 13 18 18 13 19 19 11 12 12 20 30 30 21 31 31 3 8 8 4 8 8 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 26 38 39 38 39 39 27 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">116.0735 116.3791 101.2732 114.0197 114.3414 108.7939 103.531 112.6208 108.4715 108.5647 113.8953 113.1422 105.9895 110.1314 105.7487 107.3585 120.7005 120.0137 119.2839 121.5994 118.631 119.7405 119.8312 119.4519 120.7121 118.5318 118.597 122.7828 113.1257 129.4048 117.4654 121.0366 118.9909 119.9716 121.193 119.0394 119.7651 123.3683 109.9078 126.5672 124.1742 109.4118 126.4132 120.7416 118.5371 120.7211 120.9212 119.1206 119.9574 119.6205 120.0928 120.2845 119.3218 120.2279 120.4493 119.8545 119.9442 120.1968 120.2255 119.6288 120.1454 111.469 108.1411 103.3323 111.0715 112.2158 110.2906 110.4607 103.5302 108.2886 112.2416 111.6329 110.3273 109.3399 111.2912 110.8209 107.9279 108.1281 109.2349 109.4315 111.313 110.9565 108.2965 108.2778 108.4765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">24 24 16 16 16 25 25 17 17 17 48 5 5 9 9 9 10 10 10 28 28 28 8 8 10 10 28 28 8 8 9 9 28 28 7 7 17 17 29 29 7 7 16 16 29 29 7 7 14 14 7 7 11 11 7 7 15 15 7 7 12 12 9 9 18 18 9 9 13 13 10 10 19 19 10 10 13 13 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 14 14 34 34 15 15 35 35 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 1 1 2 2 2 2 2 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 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="119">16 16 24 24 24 17 17 25 25 25 6 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">3 8 26 38 39 4 8 27 40 41 13 11 12 16 17 29 16 17 29 16 17 29 11 14 11 14 11 14 12 15 12 15 12 15 1 3 1 3 1 3 2 4 2 4 2 4 13 18 13 18 20 30 20 30 13 19 13 19 21 31 21 31 6 12 6 12 22 32 22 32 6 11 6 11 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">1.5939 -174.1225 -85.0653 37.306 154.2215 1.0798 -178.6082 89.6845 -149.9632 -32.8444 175.5385 -179.95 0.8222 -66.9725 59.8073 177.1936 166.1658 -67.0544 50.3319 50.8375 177.6173 -64.9963 -99.7532 80.7437 25.1067 -154.3965 145.2944 -34.2087 100.3604 -77.6713 -27.4808 154.4876 -147.6148 34.3535 -50.4782 133.9764 -178.8115 5.643 65.4966 -110.0489 118.716 -60.9632 -112.5392 67.7816 2.1351 -177.5442 -1.191 179.6041 178.3158 -0.8892 -179.3882 0.968 1.1016 -178.5422 5.4307 -177.8917 -176.5591 0.1185 178.1976 -2.3709 0.1285 179.56 158.1274 -22.5451 -22.6778 156.6497 -0.0132 179.8725 -179.211 0.6747 -160.571 20.2293 22.8989 -156.3007 -0.323 179.9995 176.2049 -3.4726 -0.3967 -179.8628 179.2437 -0.2224 -0.1743 179.462 -179.6018 0.0346 0.7238 179.9494 -179.1594 0.0662 0.2816 -179.5115 179.9563 0.1633 -0.5202 -179.7438 178.9449 -0.2787 -0.0305 179.7614 -179.6661 0.1259 -177.5115 -58.3742 63.3935 61.8194 -179.0433 -57.2756 -62.1528 56.9844 178.7521 175.2003 -65.132 55.7786 60.2165 179.8842 -59.2053 -64.2501 55.4175</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.988232"
                                 y3="1.716585"
                                 z3="-0.570246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.748395"
                                 y3="1.904351"
                                 z3="1.971875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.889911"
                                 y3="1.599542"
                                 z3="1.686557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.18524"
                                 y3="-0.156852"
                                 z3="2.131749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.616403"
                                 y3="-1.539974"
                                 z3="0.692338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.331817"
                                 y3="-2.026372"
                                 z3="0.482516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.51014"
                                 y3="0.617841"
                                 z3="-0.933215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.836765"
                                 y3="1.435592"
                                 z3="0.346457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.819794"
                                 y3="-0.856973"
                                 z3="-0.798092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.92833"
                                 y3="0.871084"
                                 z3="-1.335197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.195408"
                                 y3="-1.794909"
                                 z3="-0.523358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.941026"
                                 y3="-0.058609"
                                 z3="-1.028425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.586955"
                                 y3="-1.309706"
                                 z3="-0.316455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.134925"
                                 y3="-1.303072"
                                 z3="-0.984021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.251507"
                                 y3="2.047408"
                                 z3="-2.024963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.322014"
                                 y3="1.554354"
                                 z3="0.625779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.100063"
                                 y3="0.901087"
                                 z3="1.569274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.115734"
                                 y3="-3.161267"
                                 z3="-0.444601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.263099"
                                 y3="0.199837"
                                 z3="-1.421712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.440054"
                                 y3="-2.663335"
                                 z3="-0.898894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.571194"
                                 y3="2.298507"
                                 z3="-2.409261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.430457"
                                 y3="-3.593034"
                                 z3="-0.632191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.576461"
                                 y3="1.374443"
                                 z3="-2.109005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.441584"
                                 y3="1.904822"
                                 z3="-0.522466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.673763"
                                 y3="1.628136"
                                 z3="3.075573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.123709"
                                 y3="0.587706"
                                 z3="-0.224381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.002422"
                                 y3="1.211915"
                                 z3="2.483257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.176699"
                                 y3="1.027319"
                                 z3="-1.750494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.470452"
                                 y3="2.495337"
                                 z3="0.167426">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.93021"
                                 y3="-0.579792"
                                 z3="-1.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.473855"
                                 y3="2.770361"
                                 z3="-2.267752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.671032"
                                 y3="-3.885873"
                                 z3="-0.225774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.050819"
                                 y3="-0.521768"
                                 z3="-1.188256">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.465998"
                                 y3="-2.999692"
                                 z3="-1.039483">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.815282"
                                 y3="3.215157"
                                 z3="-2.944909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.667862"
                                 y3="-4.653497"
                                 z3="-0.564821">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.604597"
                                 y3="1.568737"
                                 z3="-2.410542">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.667203"
                                 y3="2.682446"
                                 z3="0.228766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.629918"
                                 y3="2.276633"
                                 z3="-1.546397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.708265"
                                 y3="2.608835"
                                 z3="3.582905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.233618"
                                 y3="0.859438"
                                 z3="3.736917">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.205746"
                                 y3="0.64578"
                                 z3="-0.389817">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.727713"
                                 y3="-0.223049"
                                 z3="-0.85387">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.966113"
                                 y3="0.284789"
                                 z3="0.823702">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.781112"
                                 y3="1.145503"
                                 z3="3.25073">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.940595"
                                 y3="0.229168"
                                 z3="1.986907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.340613"
                                 y3="1.923285"
                                 z3="1.71765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.996964"
                                 y3="-2.216725"
                                 z3="1.349018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6683 1.3582 -1.8665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4032</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.3219 -145.9529 -159.3583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3238 14.2047 -5.4345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2225 -1.4085 -14.8139 -3.3238 14.2047 -5.4345</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.2273 -87.2116 53.3374 4.3177 -30.1630 -4.6765 44.8518 -0.9458 -1.6261 -6.3608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5129.1482 -2820.5761 -2171.7191 -169.6355 126.6946 4.0674 -183.1715 85.0883 -142.4944 -1322.4897 -1293.1165 -844.1682 -156.4649 29.7944 38.5195</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="-3.048639"
                                 y3="1.838953"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.448017 4.327891 3.816214 0.000000 4.564171 4.104718 5.653156 4.892823 5.208578 4.986042 2.528168 3.223286 3.798625 1.414106 4.289127 2.458813 3.807307 4.922120 0.000000 1.401110 3.408808 1.247577 3.132489 6.946070 6.034300 2.620386 1.533330 3.230619 3.911169 4.393416 4.914002 5.020600 3.342675 4.514980 0.000000 3.743716 1.396914 2.838822 1.247062 4.852662 4.220769 2.605874 1.529396 3.145716 3.112641 3.538561 3.490001 3.503486 4.057027 3.994427 2.510851 0.000000 5.921393 5.846554 5.788078 3.979814 4.235499 2.783524 3.855904 4.772952 2.454467 4.297504 1.420570 3.826298 2.533091 2.812425 5.671014 5.353823 4.646762 0.000000 6.646288 4.651569 7.053995 4.947568 2.785594 3.141091 3.870183 4.668252 4.339602 2.455062 3.847892 1.426460 2.559179 5.718177 2.813176 6.159395 4.576698 4.981429 0.000000 4.711340 6.426616 4.900668 4.586193 6.445635 5.011261 3.847340 4.636259 2.458975 4.958510 2.837682 5.182434 4.331228 1.409212 6.160288 4.531268 5.049739 2.442471 6.531983 0.000000 5.949117 4.812869 6.932892 5.829316 5.161660 5.311904 3.838614 4.474911 4.962485 2.459778 5.163040 2.853060 4.339553 6.172813 1.409383 5.844644 4.973784 6.498577 2.446929 7.322150 0.000000 5.815981 6.621248 5.737577 4.613321 5.636658 4.178099 4.359973 5.215823 2.838763 5.153083 2.457687 4.978048 3.826374 2.441657 6.474975 5.412703 5.294753 1.406806 6.219436 1.415584 7.461574 0.000000 6.859688 5.051852 7.545195 5.846200 4.106031 4.540757 4.358214 5.069275 5.173735 2.834360 4.977991 2.466230 3.844488 6.501996 2.436771 6.550655 5.213937 6.201076 1.408213 7.475706 1.414054 7.344741 0.000000 1.499804 5.746670 2.763608 5.519368 9.208865 8.199450 4.363249 3.798194 4.844862 5.711954 6.212667 6.917450 7.090647 4.328672 6.013411 2.461655 4.970398 6.973239 8.142508 5.365499 7.387022 6.618505 8.344921 0.000000 5.948297 1.498898 4.714041 2.780920 4.963958 4.970978 4.825880 3.790468 5.405492 4.723736 5.373417 4.650410 4.769144 6.438970 5.290306 4.704743 2.461438 6.377056 5.163880 7.291791 5.752979 7.259288 5.690538 7.065637 0.000000 2.504535 6.636495 3.314609 5.872643 9.525324 8.348828 4.865279 4.581496 4.878859 6.342653 6.186677 7.408078 7.315381 3.957184 6.872146 3.234903 5.622536 6.652366 8.735146 4.658331 8.279179 6.006149 9.113942 1.530643 7.863780 0.000000 6.877851 2.488826 5.919450 3.421728 3.843390 4.240833 5.139658 4.526195 5.626772 4.631220 5.265197 4.145377 4.290948 6.844102 5.199295 5.718411 3.263544 6.242612 4.316773 7.615917 5.345493 7.346577 4.930665 8.141436 1.530811 8.883340 0.000000 2.426330 4.342576 3.911414 4.147628 6.077679 5.208824 1.105742 2.140935 2.145446 2.149820 3.383464 3.409989 3.905347 2.670376 2.648939 2.707587 3.488482 4.552438 4.569345 4.052066 4.035652 4.821852 4.816504 3.817394 5.725761 4.365828 6.125459 0.000000 2.654236 2.338820 3.083742 3.316339 6.039273 5.509896 2.175189 1.106294 3.517097 2.638399 4.421291 3.752453 4.426041 4.315437 2.816299 2.120332 2.138348 5.728076 4.687985 5.642925 3.986831 6.240498 4.786187 4.021658 3.836999 5.087494 4.572979 2.443238 0.000000 2.681016 5.598098 3.628006 4.400841 7.006840 5.752201 2.731017 3.349353 2.169106 4.148803 3.436009 4.954446 4.689096 1.094941 5.033176 2.948136 4.335026 3.907265 6.321460 2.174041 6.376663 3.435399 6.923128 3.379586 6.792091 2.976116 7.364797 2.464724 4.169445 0.000000 4.000091 4.393216 5.413088 5.293455 6.242666 5.914422 2.704526 3.198614 4.119165 2.170236 4.904211 3.448349 4.675975 5.016332 1.097226 4.221536 4.278794 6.266101 3.910384 6.350867 2.173864 6.885803 3.432216 5.354752 5.730108 6.335082 5.885511 2.424081 2.598790 4.885485 0.000000 6.948782 6.352229 6.684856 4.506630 3.815140 2.457930 4.723094 5.604175 3.436791 4.911589 2.167323 4.144012 2.725068 3.905594 6.270192 6.300369 5.271458 1.093311 5.081395 3.439073 6.917809 2.178512 6.402124 8.031358 6.672678 7.725323 6.328109 5.493483 6.517262 5.000364 6.986903 0.000000 7.580936 5.268084 7.804785 5.380308 2.124316 2.883454 4.749601 5.519682 4.979138 3.441039 4.203579 2.175945 2.779595 6.342915 3.902762 6.999689 5.209517 5.120915 1.089586 6.981994 3.433436 6.455940 2.168561 9.068170 5.515148 9.582376 4.432084 5.522798 5.628044 7.062640 4.999968 4.984782 0.000000 5.048080 7.291258 5.282305 5.444165 7.525805 6.082173 4.719338 5.405924 3.449183 5.925341 3.933294 6.245135 5.426761 2.175940 7.052754 5.032104 5.903468 3.436972 7.595687 1.095666 8.261530 2.183733 8.493592 5.411930 8.180772 4.426691 8.605807 4.753769 6.393978 2.505584 7.131071 4.348930 8.064053 0.000000 6.472900 5.523656 7.611130 6.770353 6.168511 6.394754 4.705258 5.230185 5.922301 3.450061 6.220957 3.948520 5.434647 7.057844 2.177393 6.504560 5.822551 7.557741 3.441354 8.255290 1.095488 8.474165 2.183966 7.836889 6.472104 8.834259 6.110834 4.728550 4.573290 7.149226 2.505616 7.996274 4.340979 9.150469 0.000000 6.794823 7.593461 6.612030 5.482640 6.264571 4.833956 5.455475 6.274983 3.934259 6.214573 3.448345 5.942727 4.703625 3.436455 7.538828 6.395588 6.272355 2.172046 7.114678 2.182659 8.481995 1.095503 8.289161 7.483163 8.127346 6.720148 8.177166 5.895982 7.315259 4.343813 7.966790 2.512179 7.243303 2.519134 9.501358 0.000000 7.918157 5.891458 8.587325 6.797276 4.541732 5.231847 5.453700 6.121454 6.238055 3.929852 5.948251 3.454326 4.725722 7.568370 3.432433 7.610347 6.186219 7.100833 2.169930 8.499441 2.180740 8.292879 1.095517 9.396243 6.372576 10.195433 5.453388 5.889913 5.780390 8.005843 4.341331 7.192785 2.493920 9.524049 2.519386 9.195817 0.000000 2.121336 5.591432 2.453292 5.512975 9.520087 8.568032 4.920641 4.015552 5.452544 6.224505 6.743879 7.382550 7.537166 5.041054 6.522026 2.575456 4.962032 7.516579 8.586627 6.036348 7.856587 7.214116 8.793378 1.104240 6.806463 2.185766 8.028439 4.546271 4.172786 4.202692 5.886423 8.535290 9.490624 6.103626 8.293571 8.062481 9.828190 0.000000 2.055522 6.380891 3.759598 6.399656 9.835873 8.882442 4.832359 4.412098 5.473604 6.049152 6.881732 7.357728 7.698558 4.998289 6.121085 3.283006 5.723793 7.706923 8.493811 6.085949 7.447029 7.371431 8.533237 1.101687 7.769639 2.198122 8.800369 4.088360 4.419455 3.984955 5.311272 8.775315 9.477992 6.108762 7.760494 8.251993 9.548443 1.810193 0.000000 6.384071 2.057573 5.137222 3.746857 5.921812 6.034150 5.595575 4.412724 6.329877 5.474095 6.409553 5.528216 5.799449 7.322856 5.822784 5.197292 3.269073 7.450101 5.923008 8.242372 6.206892 8.294492 6.250847 7.406102 1.101866 8.338775 2.198728 6.391681 4.239436 7.567581 6.147513 7.770660 6.308918 9.093065 6.781088 9.175166 6.851791 7.025376 8.047008 0.000000 6.054768 2.122383 4.469305 2.420170 5.179848 4.996651 5.099976 4.033496 5.414769 5.243926 5.328354 5.120384 4.926649 6.299637 6.007829 4.704839 2.557746 6.140904 5.801425 6.995619 6.599942 6.918713 6.501610 7.053518 1.104141 7.686197 2.192885 6.032885 4.328890 6.696797 6.431949 6.415137 6.080856 7.827347 7.389423 7.702361 7.232469 6.739409 7.874000 1.810662 0.000000 3.453874 7.568902 4.102715 6.848412 10.613327 9.427438 5.960239 5.608415 5.973468 7.425912 7.264228 8.510218 8.413180 4.994652 7.896233 4.195666 6.611714 7.661649 9.830220 5.563227 9.297001 6.922398 10.176594 2.164977 8.765119 1.105921 9.857811 5.424846 6.048518 4.018877 7.295404 8.726888 10.685014 5.178927 9.800813 7.550021 11.252185 2.529243 2.546925 9.172951 8.550999 0.000000 2.766478 7.022716 4.023125 6.167572 9.396143 8.180975 4.695627 4.780406 4.589926 6.135624 5.904696 7.191268 7.101806 3.539162 6.664688 3.671635 5.933832 6.310785 8.505530 4.190962 8.058506 5.594596 8.881567 2.188449 8.300987 1.104133 9.174835 4.068568 5.312831 2.488988 6.145052 7.398636 9.349619 3.893460 8.617198 6.292606 9.956655 3.108400 2.543379 8.860905 8.177202 1.787154 0.000000 2.798207 6.295932 2.833904 5.232244 9.051153 7.827471 4.768304 4.398298 4.554133 6.287974 5.734502 7.198247 6.913211 3.596491 7.010846 3.040270 5.187695 6.074368 8.577922 4.124826 8.413688 5.389914 9.108577 2.181353 7.391537 1.102581 8.420471 4.509137 5.087312 2.821494 6.623615 7.109797 9.343509 3.899566 9.074089 6.050327 10.201421 2.521122 3.110523 7.927932 7.079608 1.788167 1.799144 0.000000 7.893923 3.442546 6.758094 4.217827 4.281096 4.847845 6.215449 5.572006 6.607768 5.707603 6.135281 5.113212 5.134979 7.794002 6.266988 6.682951 4.230278 6.980502 5.158089 8.469416 6.311266 8.099590 5.781223 9.106178 2.166647 9.821863 1.106382 7.216590 5.632316 8.353518 6.968325 6.942017 5.095296 9.448908 7.035699 8.851483 6.170115 8.924716 9.798438 2.536783 2.555171 10.770796 10.156149 9.300470 0.000000 6.741874 2.800565 5.863523 3.000667 2.844827 3.159815 4.691209 4.355954 4.940745 4.178898 4.375439 3.456745 3.347152 6.183062 4.979972 5.600045 3.103513 5.267782 3.737418 6.839144 5.184621 6.437489 4.624710 8.051435 2.187565 8.640441 1.102411 5.748737 4.611832 6.828780 5.774156 5.275263 3.746088 7.861525 6.082375 7.231590 5.216158 8.055182 8.748046 3.115374 2.525946 9.657238 8.832889 8.131959 1.790306 0.000000 6.995964 2.721485 6.358013 4.111645 3.996118 4.579775 5.167653 4.662209 5.873439 4.399310 5.586743 3.969752 4.476123 7.170389 4.692713 5.980859 3.672221 6.698085 3.858755 8.060012 4.613643 7.848708 4.203826 8.323922 2.184021 9.185931 1.103652 6.066871 4.482339 7.633332 5.398082 6.812397 4.048215 9.074118 5.272780 8.737430 4.620698 8.264812 8.864335 2.552242 3.109336 10.174837 9.424184 8.842976 1.791100 1.790119 0.000000 8.558475 5.717381 8.026885 4.973105 0.991580 1.923634 5.908294 6.368385 5.525701 5.198106 4.281146 3.837546 3.102243 6.698968 6.188150 7.621492 5.464927 4.552946 3.759932 6.874843 6.141850 5.922650 5.052517 9.914087 5.370882 10.154818 4.210076 6.930417 6.852925 7.651744 7.211190 3.937516 3.006209 7.923774 7.135774 6.410750 5.403874 10.184753 10.600209 6.324312 5.445748 11.226644 10.051425 9.600372 4.424224 3.213974 4.512372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2536500 0.1634960 0.1432927</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= 303 303 303 303 303 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 18326 LenP2D= 57028.</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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 302 302 303 303 303 MxSgAt= 48 MxSgA2= 48.</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">-1241.58963864237</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.53320825327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056430389101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.87995011938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346741866104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.93428863186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054338512482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.06524693878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130958306925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07228738670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007040447920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07373386922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001446482512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07407747840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343609182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07412387808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046399679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07412702258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003144503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07426628379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139261206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427414979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007866005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07426922747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004922325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427488565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005658184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427507846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427508016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427508040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427508043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.07427508043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1242.07427508</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">1.237491109876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.130478360234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.036137106756e+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=      314422 IEndB=      314422 NGot=   402653184 MDV=   402453059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453059 LenY=   402355274</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">2.62946583e-01 5.34358101e-01 -7.34331632e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.008069136 0.002703142 -0.016388988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004114282 0.016961155 -0.004355969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025594275 0.001215511 0.065606606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011753605 -0.065434235 0.027058134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046323298 -0.005781234 0.020660625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029410063 -0.029335997 0.003918283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005765694 0.002782212 -0.019350076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475115 0.013487224 -0.000145162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057404 0.004789306 -0.004060855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008717297 -0.001185477 -0.001485286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011454491 0.001892099 0.003841790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001086196 -0.009145615 0.008827968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015541018 0.012130899 -0.013431457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007455777 0.003274809 -0.002276249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002079072 0.002547011 -0.000651208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024026876 -0.000169792 -0.047632877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920721 0.057607577 -0.026830309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497155 -0.008090166 0.002874783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014829496 -0.003672360 -0.001013887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010528282 -0.001482657 -0.000939012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000753350 0.011249755 -0.005057113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680892 -0.009981915 0.001805330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009480384 -0.000991608 -0.002123585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002268636 0.008310025 -0.007477543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204355 0.007677956 0.009172714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006215805 -0.009422733 0.007242640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006430162 -0.007140671 -0.004420638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008793146 -0.003417738 0.012962557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005185785 -0.015554779 0.004204419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004912806 -0.001494452 -0.001630424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004494218 0.002422248 -0.000973246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002293685 0.000707491 0.000129217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001750196 0.001781447 -0.000602564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004732929 -0.001637219 -0.000992007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001017369 0.003678103 -0.002322692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000987667 -0.004599460 -0.000089115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004163840 0.000687683 -0.001523345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003168447 -0.000200786 -0.000419732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006789722 0.000351250 0.003534437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004176259 -0.003413568 0.004171646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515177 0.000692732 0.000446138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005548798 0.002042845 -0.001811574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002692452 0.000873474 -0.003195823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611773 0.001195275 0.000608025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045543 0.000237621 0.006058995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846693 0.000666365 0.001944103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286655 0.004579495 -0.001150130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005284423 0.015607747 -0.012717546</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065606606</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013553019</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">-1242.10020142366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021640216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014978501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021521064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001191516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021659009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001379443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021661553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021662484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021662536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021662540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10021662539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1242.10021663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.236129859783e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.023594381518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.983620003640e+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=      314422 IEndB=      314422 NGot=   402653184 MDV=   402453059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402453059 LenY=   402355274</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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.812265 -18.804499 -18.800157 -18.768012 -18.755412 -14.045403 -10.038177 -10.025273 -9.963795 -9.949431 -9.948599 -9.942888 -9.932952 -9.926047 -9.924671 -9.916644 -9.915913 -9.913617 -9.910503 -9.909225 -9.905852 -9.903741 -9.901550 -9.900730 -9.899895 -9.898463 -9.884266 -1.014391 -1.000598 -0.981097 -0.937722 -0.925524 -0.819715 -0.785400 -0.774302 -0.749501 -0.712870 -0.701408 -0.688455 -0.679383 -0.673647 -0.672349 -0.619492 -0.604224 -0.583663 -0.573306 -0.556420 -0.536165 -0.531398 -0.516667 -0.495923 -0.486443 -0.481393 -0.464722 -0.462451 -0.442400 -0.433286 -0.426191 -0.421521 -0.414879 -0.412066 -0.410183 -0.403172 -0.399849 -0.396629 -0.383689 -0.379894 -0.378566 -0.374146 -0.366071 -0.362899 -0.357484 -0.354887 -0.349637 -0.346677 -0.338707 -0.334033 -0.330499 -0.326132 -0.323310 -0.316195 -0.313056 -0.308094 -0.303396 -0.293302 -0.289818 -0.286623 -0.264999 -0.263693 -0.250541 -0.236467 -0.228107 -0.226951 -0.226257 -0.220258 -0.214296 -0.195105 -0.084601 -0.062407 -0.046687 -0.038440 -0.036831 -0.028370 0.014600 0.020997 0.042506 0.062747 0.069808 0.079199 0.085578 0.092263 0.096757 0.101066 0.102863 0.110723 0.111822 0.120655 0.129323 0.131877 0.134270 0.138435 0.142599 0.144544 0.148255 0.155754 0.158896 0.162168 0.165566 0.173707 0.178840 0.180255 0.184852 0.186296 0.191248 0.196405 0.199979 0.203603 0.206026 0.214769 0.217219 0.223160 0.229323 0.233487 0.244810 0.250192 0.251907 0.256554 0.262422 0.271251 0.274788 0.278523 0.280508 0.283832 0.289230 0.295922 0.296977 0.303416 0.307711 0.313563 0.315888 0.323184 0.331674 0.335830 0.338541 0.343059 0.349509 0.354342 0.356803 0.364311 0.368311 0.372946 0.377038 0.382039 0.383977 0.389292 0.397400 0.400304 0.403501 0.409583 0.412866 0.415775 0.421219 0.429511 0.431207 0.442629 0.447341 0.458418 0.461594 0.472761 0.479670 0.483583 0.488497 0.489527 0.504781 0.511364 0.512734 0.519392 0.529696 0.533306 0.545155 0.552085 0.558633 0.561827 0.571316 0.586955 0.589484 0.597292 0.611791 0.617187 0.627464 0.633022 0.634029 0.637043 0.670756 0.677589 0.685078 0.693489 0.702515 0.708681 0.725449 0.746336 0.759001 0.767205 0.779118 0.792426 0.796866 0.806164 0.835276 0.844957 0.850385 0.857818 0.870229 0.875014 0.885327 0.894239 0.902885 0.911487 0.914057 0.933433 0.947413 0.955142 0.961542 0.965270 0.975184 0.983864 0.988709 1.018061 1.026401 1.028059 1.030643 1.043871 1.060464 1.079774 1.084614 1.087844 1.105499 1.108717 1.116295 1.131545 1.138275 1.157638 1.166527 1.168062 1.181879 1.201352 1.213143 1.243028 1.246396 1.268429 1.283806 1.290267 1.304239 1.328667 1.369172 1.396752 1.446047 1.466287 1.470463 1.503057 1.539679 1.628008 1.699328 1.740088 1.754004 1.810143 22.280155 22.416324 22.440451 22.484137 22.502933 22.507712 22.539684 22.582198 22.597591 22.608663 22.610917 22.629443 22.666948 22.673617 22.697826 22.711387 22.722526 22.735539 22.752420 22.792215 22.811723 31.514849 41.449185 41.515525 41.524996 41.551839 41.587047</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.115701 29.118159 29.115591 29.116405 29.116244 22.047128 15.956335 15.956189 15.959647 15.952249 15.959473 15.954224 15.955953 15.953295 15.953168 15.952630 15.953239 15.955440 15.953754 15.955394 15.953796 15.955395 15.955542 15.953398 15.956725 15.953976 15.956560 2.474657 2.499838 2.503982 2.814166 2.820169 1.732489 1.742277 1.547989 1.533092 1.561753 1.552316 1.663371 1.599425 1.656094 1.652678 1.652394 1.623411 1.549456 1.567743 1.511824 1.512291 1.525367 1.644246 1.630002 1.541049 1.428192 1.388640 1.375637 1.448149 1.401379 1.264394 1.482647 1.449262 1.531470 1.521149 1.713838 1.737975 1.628075 1.415378 1.531138 1.639071 1.368812 1.449358 1.489846 1.467958 1.390223 1.319349 1.413289 1.454042 1.409219 1.427302 1.474627 1.121959 1.396344 1.390156 1.395617 1.717151 1.569454 1.634328 1.840153 1.700839 2.152542 2.256005 2.158628 1.707819 1.706133 1.824909 1.674613 1.613601 1.786572 1.733735 1.980653 2.194189 1.753838 1.484319 1.560991 2.058526 2.142472 2.214368 2.173209 1.888542 1.403224 1.160180 1.475244 1.486299 1.531535 1.399482 1.159447 1.239000 1.348209 1.119754 1.474075 1.133688 1.450866 1.605591 1.534511 1.330007 1.157664 1.262960 1.086203 1.222655 1.316342 1.612849 1.472653 1.377505 1.639269 1.649635 1.644420 1.695650 1.862620 1.542284 1.643345 1.337917 1.337879 1.229034 1.302524 1.264851 1.531075 1.488222 1.459859 1.463538 1.375699 1.401439 1.470674 1.426989 1.871593 1.474109 1.781750 1.758868 1.697037 1.781475 1.762974 1.761510 1.727271 1.873697 1.788402 1.867975 1.662323 1.840059 1.753669 1.936793 1.816705 2.062178 1.625954 1.923252 1.909205 1.876863 1.799973 1.754229 1.691432 2.042646 2.079055 2.106492 1.765461 2.006117 2.204685 2.085412 2.255738 2.241634 2.168878 2.193441 2.283947 2.040489 1.929210 2.073948 2.298292 2.054253 2.739799 2.048286 2.077490 2.097648 1.968805 1.999450 2.071947 2.107776 2.015725 2.075155 1.989966 1.965066 2.448908 2.168544 2.669381 2.490279 2.907232 2.073009 2.537727 2.371094 2.417656 2.285631 2.647511 2.691846 2.743414 2.301667 2.448206 2.350560 2.453955 2.546675 2.535883 2.264263 2.606652 2.764246 2.711028 2.604737 2.786423 2.803410 2.526567 2.886245 2.638741 2.737488 2.886258 2.813927 2.767986 2.845463 2.921871 2.804197 2.811218 2.887232 2.866496 2.881729 2.924761 2.851257 2.861200 2.915242 2.909204 2.816010 2.724271 2.654444 2.618531 2.690181 2.674159 2.716157 2.768083 2.826818 2.832915 2.775096 2.812938 2.888093 2.968080 2.918409 2.833309 2.773978 3.013105 2.951295 2.989664 3.151377 2.965550 2.974326 2.936867 3.261003 3.056021 3.765891 3.298107 3.188864 4.647809 5.105697 5.229327 5.241163 5.378097 57.412751 57.403085 57.406360 57.406398 57.405685 57.400485 57.414153 57.403055 57.401536 57.381772 57.407856 57.381224 57.408473 57.396276 57.401921 57.404089 57.402496 57.393641 57.398302 57.385377 57.386796 80.063720 105.851362 105.847571 105.846823 105.841317 105.838376</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.236129859783D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13794.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T09:40:29.000+02:00</scalar>
               </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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">27  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="312">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="312">1.13240 0.85928 0.94875 0.90796 1.02105 1.23639 1.15581 0.22062 0.45306 0.34397 1.13243 0.85923 0.95336 0.90257 1.12335 1.16726 1.11596 0.33006 0.35956 0.32555 1.13254 0.85911 0.97884 0.85361 1.26366 1.02214 1.08883 0.38082 0.36765 0.25179 1.13254 0.85909 0.97799 0.86184 1.14760 1.07230 1.15375 0.39916 0.24466 0.35868 1.13251 0.85925 0.96269 0.93671 0.95147 1.19466 1.23316 0.27968 0.42919 0.45936 1.16024 0.82969 0.92707 0.83304 0.74122 1.05159 0.95526 0.03426 0.27667 0.27728 1.17426 0.81387 0.71229 0.74833 0.89962 0.87916 0.86328 0.15983 0.12256 0.19170 1.17429 0.81379 0.72271 0.68600 0.85154 0.92564 0.86543 0.06437 0.15562 0.03075 1.17435 0.81374 0.74987 0.44189 0.92215 0.88938 0.78287 -0.18497 -0.16202 0.15973 1.17437 0.81372 0.75010 0.45568 0.89288 0.88939 0.80344 -0.25160 -0.09497 0.11880 1.17434 0.81371 0.75020 0.50647 0.88659 0.92644 0.79292 -0.07708 -0.12596 0.19394 1.17433 0.81374 0.74765 0.48862 0.92548 0.86916 0.81385 -0.13057 -0.04288 0.13063 1.17436 0.81367 0.76085 0.49292 0.89496 0.86988 0.81011 0.00292 0.17498 0.15961 1.17435 0.81392 0.75135 0.56644 0.92167 0.92789 0.77576 0.13237 0.10429 0.25346 1.17435 0.81398 0.74972 0.56172 0.93024 0.88694 0.80800 0.16719 0.16073 0.19860 1.17465 0.81382 0.80429 0.25608 0.89217 0.72464 0.81108 0.05740 0.17796 0.06692 1.17462 0.81385 0.80053 0.27796 0.78058 0.81436 0.84230 0.11340 0.04445 0.09946 1.17437 0.81397 0.75397 0.55730 0.94012 0.91992 0.75367 0.11197 0.12224 0.22663 1.17439 0.81394 0.75542 0.57031 0.93165 0.89491 0.78325 0.14771 0.12362 0.17125 1.17441 0.81411 0.75480 0.53182 0.93082 0.91489 0.75965 0.13542 -0.00221 0.23217 1.17442 0.81411 0.75581 0.53609 0.91375 0.89367 0.79499 -0.01727 0.15898 0.21899 1.17440 0.81413 0.75385 0.53924 0.91133 0.93443 0.76218 -0.01893 0.14012 0.23492 1.17440 0.81412 0.75275 0.54493 0.93255 0.87864 0.79788 0.12137 0.05209 0.18574 1.17445 0.81418 0.75145 0.60528 0.66073 0.92292 0.98728 0.04250 0.11958 0.18083 1.17445 0.81418 0.75068 0.60961 0.83824 0.97326 0.76168 0.06237 0.17526 0.10640 1.17422 0.81440 0.72720 0.68135 0.90469 0.87878 0.93712 0.18261 0.13888 0.22678 1.17422 0.81437 0.72677 0.68365 0.86314 0.93407 0.92271 0.12359 0.22883 0.19391 0.51042 0.21238 0.50506 0.19853 0.51781 0.23145 0.51703 0.23056 0.51350 0.21679 0.51144 0.18809 0.51641 0.25759 0.51600 0.25432 0.51611 0.25538 0.51581 0.25232 0.51039 0.25358 0.51589 0.25919 0.51614 0.26379 0.50964 0.25125 0.50654 0.27278 0.50958 0.27239 0.50738 0.23121 0.50731 0.28406 0.50791 0.22716 0.50815 0.26394 0.48362 0.14094</matrix>
                     </module>
                  </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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N C C C C C C C C C C C C C C C C C C C C C 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="48">-0.279282 -0.269332 -0.198998 -0.207613 -0.438682 -0.086317 -0.564901 -0.290136 0.413008 0.448198 0.158436 0.209997 -0.154257 -0.421513 -0.451470 0.220977 0.238494 -0.374165 -0.366460 -0.245871 -0.243543 -0.245663 -0.254463 -0.259204 -0.266115 -0.666021 -0.665276 0.277201 0.296414 0.250741 0.252410 0.269719 0.300467 0.225998 0.229676 0.228504 0.231871 0.236034 0.224917 0.220071 0.239112 0.220684 0.218032 0.261414 0.208623 0.264929 0.227913 0.375442</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">3.63887588e-02 7.75398098e-01 -7.10714372e-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">0.0925 1.9709 -1.8065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6751</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.1541 -144.5061 -158.6126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5368 13.7829 -4.1920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2701 -1.0818 -15.1883 -3.5368 13.7829 -4.1920</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.4664 -79.5491 64.8687 -3.8888 -13.2999 -0.7283 43.3220 11.8062 7.0580 -8.1546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5221.0511 -3031.7119 -2244.0227 -169.3271 137.2700 49.6685 -208.9042 119.7161 -139.5305 -1341.1479 -1348.9134 -886.3925 -148.9086 32.1500 74.7427</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">-1242.1002166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.245E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.041E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.0964432,-0.8043068,-11.2921363,-2.6295375,10.2472852,-3.1166179</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H21N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0363888 0.7753981 -0.7107144</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="-3.04863889"
                        y3="1.83895346"
                        z3="-0.53789073">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037283 -0.000038612 0.000069592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000037408 -0.000016000 0.000001922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005714 -0.000008979 0.000051095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006733 0.000001377 -0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031044 -0.000007588 0.000015542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023937 -0.000039442 0.000018149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038004 0.000041586 0.000007511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000037147 0.000011638 -0.000061355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019129 -0.000007271 -0.000002541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012396 -0.000001131 -0.000009597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008250 0.000001786 0.000000985</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a7 a9" order="S"/>
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                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
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                  <bond atomRefs2="a27 a47" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292157</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        x3="-2.85422"
                        y3="1.34458"
                        z3="1.73372"/>
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                        z3="2.09152"/>
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                        id="a5"
                        x3="3.82677"
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                        id="a10"
                        x3="0.94344"
                        y3="0.79058"
                        z3="-1.41635"/>
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                        x3="0.26121"
                        y3="-1.87933"
                        z3="-0.52488"/>
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                        id="a12"
                        x3="2.00476"
                        y3="-0.10377"
                        z3="-1.07693"/>
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                        x3="1.66545"
                        y3="-1.38556"
                        z3="-0.40069"/>
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                        id="a14"
                        x3="-2.10667"
                        y3="-1.45154"
                        z3="-0.97534"/>
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                        id="a15"
                        x3="1.22866"
                        y3="1.98112"
                        z3="-2.12415"/>
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                        x3="-2.32925"
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                        z3="0.61042"/>
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                        id="a17"
                        x3="-0.04561"
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                        id="a18"
                        x3="-0.0400"
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                        x3="3.3347"
                        y3="0.23659"
                        z3="-1.46448"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.40091"
                        y3="-2.81972"
                        z3="-0.80984"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.54584"
                        y3="2.30512"
                        z3="-2.50676"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.35992"
                        y3="-3.72631"
                        z3="-0.4963"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.60047"
                        y3="1.42435"
                        z3="-2.17276"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.51477"
                        y3="2.08996"
                        z3="-0.34583"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.6194"
                        y3="1.79961"
                        z3="3.14859"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.31913"
                        y3="0.78937"
                        z3="-0.41165"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.98244"
                        y3="1.25336"
                        z3="2.71603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.17277"
                        y3="0.9199"
                        z3="-1.77221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5258"
                        y3="2.43563"
                        z3="0.03151"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.90534"
                        y3="-0.74719"
                        z3="-1.23012"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.40394"
                        y3="2.65609"
                        z3="-2.38524"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.77692"
                        y3="-3.94794"
                        z3="-0.13479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.15055"
                        y3="-0.4393"
                        z3="-1.21001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.42862"
                        y3="-3.17934"
                        z3="-0.93217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.74769"
                        y3="3.2274"
                        z3="-3.06241"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.57733"
                        y3="-4.79253"
                        z3="-0.3697"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.6289"
                        y3="1.66097"
                        z3="-2.46688"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.65283"
                        y3="2.59333"
                        z3="0.62725"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.76506"
                        y3="2.77669"
                        z3="-1.17013"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.69881"
                        y3="2.79102"
                        z3="3.62284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.09225"
                        y3="1.09601"
                        z3="3.81656"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.39618"
                        y3="1.01936"
                        z3="-0.31103"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.1703"
                        y3="0.27433"
                        z3="-1.37689"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.03503"
                        y3="0.11087"
                        z3="0.4097"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.63772"
                        y3="1.15532"
                        z3="3.60208"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.88552"
                        y3="0.2610"
                        z3="2.24577"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.47085"
                        y3="1.93447"
                        z3="1.99798"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.20424"
                        y3="-2.41662"
                        z3="1.05374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <formula concise="C21H21NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</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/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/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-7828.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=000292157-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">000292157</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000185 0.000048 0.076067 0.024979</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">-1.634734e-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">2561.7442104801</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.048639"
                                 y3="1.838953"
                                 z3="-0.537891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.752272"
                                 y3="2.051608"
                                 z3="1.952225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.854221"
                                 y3="1.344578"
                                 z3="1.733719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.086111"
                                 y3="-0.125843"
                                 z3="2.09152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.826765"
                                 y3="-1.7305"
                                 z3="0.445487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.443754"
                                 y3="-2.197195"
                                 z3="0.310166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.496575"
                                 y3="0.518131"
                                 z3="-0.995034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.832833"
                                 y3="1.403586"
                                 z3="0.285481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.785671"
                                 y3="-0.965713"
                                 z3="-0.824823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.943444"
                                 y3="0.790581"
                                 z3="-1.416348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.261212"
                                 y3="-1.879328"
                                 z3="-0.524882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.004758"
                                 y3="-0.103772"
                                 z3="-1.076926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.665452"
                                 y3="-1.385557"
                                 z3="-0.400686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.10667"
                                 y3="-1.45154"
                                 z3="-0.975342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.228655"
                                 y3="1.981115"
                                 z3="-2.124146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.329252"
                                 y3="1.48262"
                                 z3="0.61042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.045606"
                                 y3="0.986147"
                                 z3="1.528489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
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                                 x3="2.545844"
                                 y3="2.30512"
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                           <atom elementType="C"
                                 id="a23"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.514765"
                                 y3="2.089957"
                                 z3="-0.345833">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a25"
                                 x3="1.619399"
                                 y3="1.799608"
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                                 id="a26"
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                           <atom elementType="C"
                                 id="a27"
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                                 y3="1.253358"
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                                 id="a28"
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                                 y3="2.656086"
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                                 id="a47"
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                                 id="a48"
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                                 y3="-2.416624"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.120915 1.089586 6.981994 3.433436 6.455940 2.168561 9.068171 5.515148 9.582377 4.432083 5.522798 5.628043 7.062640 4.999968 4.984782 0.000000 5.048080 7.291258 5.282305 5.444166 7.525805 6.082173 4.719338 5.405924 3.449183 5.925341 3.933294 6.245134 5.426761 2.175940 7.052754 5.032105 5.903468 3.436972 7.595687 1.095665 8.261530 2.183733 8.493592 5.411930 8.180773 4.426691 8.605807 4.753770 6.393978 2.505584 7.131071 4.348930 8.064053 0.000000 6.472900 5.523655 7.611131 6.770354 6.168511 6.394755 4.705258 5.230185 5.922301 3.450061 6.220957 3.948520 5.434648 7.057844 2.177393 6.504560 5.822551 7.557741 3.441354 8.255290 1.095488 8.474166 2.183967 7.836890 6.472105 8.834260 6.110834 4.728550 4.573290 7.149227 2.505617 7.996275 4.340979 9.150470 0.000000 6.794822 7.593461 6.612029 5.482640 6.264571 4.833956 5.455475 6.274983 3.934260 6.214573 3.448345 5.942727 4.703625 3.436454 7.538827 6.395588 6.272355 2.172046 7.114679 2.182658 8.481995 1.095502 8.289161 7.483162 8.127346 6.720148 8.177166 5.895982 7.315258 4.343813 7.966790 2.512179 7.243303 2.519133 9.501358 0.000000 7.918157 5.891458 8.587325 6.797276 4.541732 5.231847 5.453700 6.121454 6.238055 3.929852 5.948252 3.454326 4.725723 7.568370 3.432433 7.610347 6.186219 7.100834 2.169930 8.499441 2.180741 8.292880 1.095517 9.396244 6.372576 10.195434 5.453388 5.889913 5.780390 8.005844 4.341331 7.192786 2.493920 9.524049 2.519386 9.195817 0.000000 2.121337 5.591432 2.453292 5.512975 9.520087 8.568032 4.920642 4.015553 5.452544 6.224506 6.743879 7.382550 7.537167 5.041055 6.522027 2.575455 4.962032 7.516578 8.586628 6.036348 7.856587 7.214116 8.793378 1.104240 6.806463 2.185766 8.028440 4.546271 4.172787 4.202692 5.886423 8.535290 9.490624 6.103626 8.293572 8.062480 9.828191 0.000000 2.055522 6.380891 3.759598 6.399656 9.835873 8.882442 4.832359 4.412098 5.473604 6.049153 6.881732 7.357728 7.698558 4.998289 6.121085 3.283005 5.723793 7.706922 8.493812 6.085949 7.447029 7.371431 8.533237 1.101686 7.769639 2.198122 8.800369 4.088360 4.419455 3.984955 5.311272 8.775315 9.477992 6.108762 7.760494 8.251992 9.548443 1.810193 0.000000 6.384072 2.057573 5.137222 3.746858 5.921811 6.034151 5.595575 4.412724 6.329877 5.474095 6.409553 5.528216 5.799449 7.322856 5.822784 5.197293 3.269073 7.450101 5.923008 8.242373 6.206892 8.294492 6.250846 7.406103 1.101866 8.338775 2.198728 6.391681 4.239436 7.567581 6.147512 7.770660 6.308917 9.093065 6.781088 9.175166 6.851791 7.025376 8.047008 0.000000 6.054768 2.122383 4.469304 2.420169 5.179847 4.996651 5.099976 4.033495 5.414769 5.243925 5.328354 5.120384 4.926649 6.299637 6.007829 4.704839 2.557746 6.140904 5.801425 6.995619 6.599942 6.918713 6.501610 7.053518 1.104141 7.686197 2.192885 6.032885 4.328890 6.696797 6.431948 6.415137 6.080855 7.827347 7.389423 7.702360 7.232468 6.739409 7.874000 1.810662 0.000000 3.453874 7.568902 4.102715 6.848412 10.613326 9.427437 5.960239 5.608415 5.973468 7.425912 7.264228 8.510218 8.413180 4.994653 7.896233 4.195665 6.611714 7.661649 9.830220 5.563227 9.297000 6.922398 10.176594 2.164976 8.765119 1.105921 9.857811 5.424846 6.048518 4.018876 7.295404 8.726888 10.685013 5.178927 9.800813 7.550020 11.252185 2.529243 2.546925 9.172951 8.550999 0.000000 2.766476 7.022716 4.023124 6.167572 9.396143 8.180974 4.695627 4.780406 4.589925 6.135624 5.904696 7.191267 7.101805 3.539162 6.664688 3.671634 5.933832 6.310784 8.505530 4.190962 8.058505 5.594596 8.881567 2.188448 8.300987 1.104133 9.174835 4.068567 5.312830 2.488987 6.145052 7.398635 9.349618 3.893460 8.617198 6.292606 9.956655 3.108400 2.543378 8.860904 8.177201 1.787154 0.000000 2.798207 6.295932 2.833905 5.232244 9.051152 7.827470 4.768304 4.398299 4.554133 6.287975 5.734502 7.198247 6.913211 3.596491 7.010846 3.040270 5.187695 6.074367 8.577923 4.124826 8.413688 5.389914 9.108578 2.181354 7.391537 1.102581 8.420471 4.509137 5.087312 2.821494 6.623615 7.109797 9.343509 3.899566 9.074090 6.050326 10.201421 2.521122 3.110523 7.927933 7.079608 1.788167 1.799143 0.000000 7.893923 3.442546 6.758093 4.217826 4.281096 4.847846 6.215449 5.572006 6.607768 5.707603 6.135282 5.113213 5.134979 7.794003 6.266988 6.682952 4.230278 6.980502 5.158089 8.469417 6.311266 8.099591 5.781223 9.106178 2.166647 9.821864 1.106382 7.216590 5.632316 8.353518 6.968325 6.942018 5.095296 9.448909 7.035699 8.851483 6.170115 8.924716 9.798438 2.536783 2.555171 10.770795 10.156148 9.300470 0.000000 6.741875 2.800565 5.863523 3.000667 2.844827 3.159816 4.691209 4.355954 4.940745 4.178898 4.375440 3.456745 3.347152 6.183062 4.979972 5.600046 3.103514 5.267782 3.737418 6.839144 5.184622 6.437490 4.624710 8.051436 2.187566 8.640442 1.102411 5.748738 4.611833 6.828781 5.774156 5.275263 3.746087 7.861526 6.082376 7.231589 5.216158 8.055183 8.748046 3.115375 2.525946 9.657238 8.832888 8.131959 1.790306 0.000000 6.995964 2.721485 6.358013 4.111645 3.996117 4.579775 5.167653 4.662209 5.873439 4.399309 5.586744 3.969752 4.476123 7.170389 4.692713 5.980860 3.672221 6.698085 3.858755 8.060013 4.613642 7.848708 4.203825 8.323923 2.184022 9.185932 1.103652 6.066871 4.482339 7.633332 5.398082 6.812397 4.048214 9.074118 5.272780 8.737430 4.620697 8.264812 8.864335 2.552242 3.109337 10.174837 9.424184 8.842976 1.791100 1.790119 0.000000 8.558475 5.717381 8.026885 4.973104 0.991580 1.923634 5.908294 6.368386 5.525701 5.198106 4.281147 3.837546 3.102243 6.698967 6.188150 7.621493 5.464927 4.552947 3.759932 6.874843 6.141850 5.922650 5.052517 9.914088 5.370883 10.154818 4.210076 6.930417 6.852925 7.651744 7.211190 3.937517 3.006208 7.923774 7.135775 6.410750 5.403874 10.184754 10.600209 6.324312 5.445748 11.226644 10.051424 9.600372 4.424225 3.213975 4.512372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21NO5</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="-3.179048"
                                 y3="-1.219184"
                                 z3="0.895245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.597177"
                                 y3="-2.431171"
                                 z3="-1.332767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.937629"
                                 y3="-1.405321"
                                 z3="-1.417651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.054683"
                                 y3="-0.322493"
                                 z3="-2.102269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.974875"
                                 y3="1.364429"
                                 z3="-0.872675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.635667"
                                 y3="1.95932"
                                 z3="-0.910932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.526156"
                                 y3="-0.031355"
                                 z3="1.028697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.932268"
                                 y3="-1.213275"
                                 z3="0.041297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.688944"
                                 y3="1.361752"
                                 z3="0.439552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.884702"
                                 y3="-0.287567"
                                 z3="1.547565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.431886"
                                 y3="2.066358"
                                 z3="-0.07803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.018398"
                                 y3="0.386299"
                                 z3="0.997927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.78994"
                                 y3="1.447043"
                                 z3="-0.020911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.964791"
                                 y3="1.974275"
                                 z3="0.412114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.066849"
                                 y3="-1.24784"
                                 z3="2.569521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.429153"
                                 y3="-1.261204"
                                 z3="-0.287549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.109378"
                                 y3="-1.229123"
                                 z3="-1.247754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.248171"
                                 y3="3.362459"
                                 z3="-0.629746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.313947"
                                 y3="0.064421"
                                 z3="1.500654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.14245"
                                 y3="3.258579"
                                 z3="-0.140045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.35108"
                                 y3="-1.554465"
                                 z3="3.062562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.028045"
                                 y3="3.95309"
                                 z3="-0.668851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.476952"
                                 y3="-0.891505"
                                 z3="2.52178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.660571"
                                 y3="-1.396276"
                                 z3="0.743117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.485641"
                                 y3="-2.598319"
                                 z3="-2.528338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.35285"
                                 y3="-0.070312"
                                 z3="0.418404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.888637"
                                 y3="-2.062718"
                                 z3="-2.231492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.235839"
                                 y3="-0.141286"
                                 z3="1.869489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.713823"
                                 y3="-2.152293"
                                 z3="0.583894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.820566"
                                 y3="1.437049"
                                 z3="0.833938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.187581"
                                 y3="-1.753115"
                                 z3="2.988438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.120834"
                                 y3="3.891789"
                                 z3="-1.021665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.184449"
                                 y3="0.573158"
                                 z3="1.087602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.13659"
                                 y3="3.71906"
                                 z3="-0.151206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.473133"
                                 y3="-2.294762"
                                 z3="3.860782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.154652"
                                 y3="4.953674"
                                 z3="-1.096551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.481036"
                                 y3="-1.116589"
                                 z3="2.897694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.837874"
                                 y3="-2.141829"
                                 z3="-0.051904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.96996"
                                 y3="-1.799259"
                                 z3="1.720663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.482645"
                                 y3="-3.686468"
                                 z3="-2.701629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.02135"
                                 y3="-2.072821"
                                 z3="-3.381223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.445157"
                                 y3="-0.232529"
                                 z3="0.35832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.16381"
                                 y3="0.683304"
                                 z3="1.202901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.010476"
                                 y3="0.322936"
                                 z3="-0.5531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.552214"
                                 y3="-2.272237"
                                 z3="-3.091637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.874271"
                                 y3="-0.973391"
                                 z3="-2.062761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.316086"
                                 y3="-2.549453"
                                 z3="-1.337945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.410363"
                                 y3="1.817826"
                                 z3="-1.639494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                        </bondArray>
                        <formula concise="C21H21NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.22839999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2536500 0.1634960 0.1432927</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= 20910 NPrTT= 107583 LenC2= 18326 LenP2D= 57028.</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= 312 RedAO= T EigKep= 2.21D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 303 303 303 303 303 MxSgAt= 48 MxSgA2= 48.</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">-1241.61727930307</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.44059428777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176685015304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.86525169766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.424657409893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1241.91984358238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054591884719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.08523777598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165394193603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.09640737876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011169602780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.09951217111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003104792345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.09999265124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480480134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10010387575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111224506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10011177739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007901643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014150087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029723477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014807110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006570233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014158330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006487801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014967038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008087084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014994696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014994887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014994909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014994914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1242.10014994904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000104</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">-1242.10014995</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">1.236130312561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.023594751728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.983620078738e+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=      314938 IEndB=      314938 NGot=   402653184 MDV=   402452543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402452543 LenY=   402354758</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 402652388 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= 770000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 6.69D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.31D+02 3.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 8.40D-01 8.73D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 6.39D-04 2.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 7.36D-08 1.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 7.55D-12 2.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.14D-15 4.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 700 with 147 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 249.72 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">310.526 -20.034 235.673 -9.605 -44.105 202.950</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">589.983 -11.635 441.694 -54.614 -141.836 411.708</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">PT12900.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T10:34:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.81225 -18.80451 -18.80015 -18.76800 -18.75540 -14.04541 -10.03816 -10.02525 -9.96379 -9.94944 -9.94860 -9.94288 -9.93294 -9.92605 -9.92467 -9.91664 -9.91592 -9.91361 -9.91050 -9.90922 -9.90586 -9.90374 -9.90155 -9.90074 -9.89989 -9.89847 -9.88427 -1.01438 -1.00059 -0.98110 -0.93771 -0.92552 -0.81972 -0.78540 -0.77431 -0.74950 -0.71287 -0.70141 -0.68846 -0.67939 -0.67365 -0.67235 -0.61949 -0.60422 -0.58367 -0.57330 -0.55642 -0.53617 -0.53140 -0.51666 -0.49592 -0.48644 -0.48139 -0.46471 -0.46245 -0.44240 -0.43328 -0.42619 -0.42152 -0.41488 -0.41206 -0.41018 -0.40317 -0.39985 -0.39663 -0.38369 -0.37989 -0.37856 -0.37415 -0.36607 -0.36290 -0.35749 -0.35489 -0.34964 -0.34667 -0.33870 -0.33403 -0.33050 -0.32613 -0.32331 -0.31620 -0.31306 -0.30810 -0.30339 -0.29330 -0.28982 -0.28662 -0.26500 -0.26369 -0.25054 -0.23646 -0.22811 -0.22696 -0.22626 -0.22026 -0.21430 -0.19511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.08461 -0.06240 -0.04668 -0.03844 -0.03684 -0.02837 0.01460 0.02099 0.04252 0.06275 0.06980 0.07922 0.08558 0.09227 0.09677 0.10107 0.10289 0.11072 0.11182 0.12066 0.12932 0.13188 0.13427 0.13843 0.14260 0.14454 0.14825 0.15578 0.15889 0.16218 0.16557 0.17371 0.17883 0.18026 0.18485 0.18628 0.19126 0.19641 0.19998 0.20360 0.20603 0.21477 0.21722 0.22313 0.22931 0.23346 0.24479 0.25020 0.25191 0.25658 0.26246 0.27125 0.27480 0.27852 0.28052 0.28384 0.28922 0.29592 0.29699 0.30341 0.30772 0.31355 0.31590 0.32318 0.33168 0.33581 0.33854 0.34306 0.34950 0.35435 0.35679 0.36431 0.36831 0.37299 0.37704 0.38205 0.38398 0.38931 0.39741 0.40035 0.40353 0.40958 0.41288 0.41578 0.42124 0.42953 0.43121 0.44263 0.44731 0.45843 0.46161 0.47274 0.47963 0.48355 0.48851 0.48954 0.50477 0.51137 0.51274 0.51940 0.52973 0.53332 0.54522 0.55210 0.55866 0.56187 0.57131 0.58699 0.58953 0.59729 0.61180 0.61720 0.62746 0.63303 0.63402 0.63704 0.67075 0.67761 0.68508 0.69350 0.70253 0.70871 0.72542 0.74635 0.75900 0.76720 0.77913 0.79242 0.79687 0.80619 0.83530 0.84497 0.85042 0.85783 0.87023 0.87501 0.88532 0.89424 0.90289 0.91149 0.91407 0.93342 0.94741 0.95516 0.96156 0.96527 0.97521 0.98388 0.98870 1.01807 1.02639 1.02807 1.03064 1.04388 1.06046 1.07975 1.08462 1.08785 1.10549 1.10871 1.11628 1.13153 1.13828 1.15763 1.16650 1.16807 1.18189 1.20133 1.21309 1.24300 1.24638 1.26842 1.28380 1.29023 1.30420 1.32865 1.36917 1.39675 1.44605 1.46629 1.47047 1.50307 1.53968 1.62800 1.69936 1.74010 1.75403 1.81015 22.28016 22.41634 22.44045 22.48414 22.50293 22.50772 22.53969 22.58220 22.59759 22.60866 22.61092 22.62944 22.66695 22.67362 22.69783 22.71138 22.72253 22.73554 22.75242 22.79222 22.81172 31.51485 41.44918 41.51554 41.52501 41.55185 41.58706</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O N C C C C C C C C C C C C C C C C C C C C C 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="48">-0.279379 -0.269344 -0.199080 -0.207697 -0.438659 -0.086275 -0.564354 -0.290476 0.412824 0.448069 0.158465 0.209918 -0.154386 -0.421483 -0.451483 0.221342 0.238755 -0.374179 -0.366611 -0.245868 -0.243507 -0.245644 -0.254486 -0.259283 -0.266135 -0.665885 -0.665248 0.277216 0.296437 0.250730 0.252411 0.269684 0.300567 0.225992 0.229674 0.228500 0.231875 0.236016 0.224923 0.220065 0.239105 0.220663 0.217998 0.261362 0.208623 0.264895 0.227909 0.375444</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 N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.279379 -0.269344 -0.199080 -0.207697 -0.063215 -0.086275 -0.287138 0.005961 0.412824 0.448069 0.158465 0.209918 -0.154386 -0.170753 -0.199072 0.221342 0.238755 -0.104496 -0.066044 -0.019876 -0.013833 -0.017144 -0.022611 0.201656 0.193035 0.034138 0.036179</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">-3.05832170e-02 -5.42585586e-01 9.01392539e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10526220e+02 -2.00341227e+01 2.35673007e+02 -9.60533239e+00 -4.41054580e+01 2.02949801e+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">-10.3497 -6.1834 -0.0008 -0.0008 -0.0003 5.5023 10.4830 30.2468 33.6560</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">10.3819 30.1986 33.6164 37.8357 47.8585 55.8047 67.6975 79.5667 93.6493 100.4420 105.4251 116.2429 122.9060 156.2639 185.6019 211.9800 216.8246 222.3993 234.2723 239.2806 256.1060 289.9774 300.3190 318.8816 330.6376 342.3755 366.8742 398.4504 406.1164 416.7967 438.0965 444.6909 460.5467 482.6954 506.8537 524.0604 563.7031 588.9549 603.6817 629.9406 646.0481 651.8467 661.4567 697.6467 711.7000 721.5120 747.5568 757.7636 764.8051 781.1764 788.4619 808.1351 814.2885 821.5665 836.8689 857.2759 870.7006 884.1569 889.9438 914.0456 942.4544 950.5531 960.8182 966.2022 983.7411 991.4041 996.2608 1014.1520 1022.3920 1040.2935 1049.9105 1084.5157 1091.7196 1095.6765 1098.9048 1102.8409 1139.2082 1155.2393 1156.3134 1164.9282 1174.3612 1179.8211 1190.0490 1205.5939 1216.5498 1228.6324 1268.1273 1277.5800 1279.8369 1281.9182 1286.7134 1322.7676 1331.2640 1345.2759 1357.1824 1360.5192 1385.4759 1389.6954 1393.4694 1393.7634 1435.8895 1449.5567 1455.7168 1457.1587 1464.0816 1465.2282 1474.5205 1482.3657 1484.6619 1485.6184 1548.4808 1576.1914 1596.7169 1608.4708 1618.0155 1635.9704 1661.9944 2992.0085 2992.1178 3016.0396 3024.4455 3029.4336 3029.6103 3083.9453 3085.8468 3094.6326 3095.1051 3113.5307 3119.6727 3119.8817 3127.5229 3135.4701 3143.6210 3157.4451 3158.1978 3172.4133 3206.5336 3560.3515</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.6000 4.8211 4.3359 4.3027 4.0122 3.8268 5.0546 5.0446 4.7082 3.7915 4.3443 3.9903 4.2781 4.7482 3.1141 1.7123 3.8122 2.5226 4.6205 1.9008 5.0697 2.7541 4.6942 3.2673 4.5211 5.7827 5.7639 3.8312 5.2638 3.3234 4.3275 3.2880 1.9248 1.9946 5.2220 4.3692 4.8389 5.9348 6.0009 5.3509 5.2573 5.4408 4.7250 5.6242 3.2436 4.1283 3.8837 2.6791 1.2604 3.0604 1.9763 1.4692 1.5106 3.0394 3.1858 5.1247 3.2441 1.7967 1.5813 4.6282 3.4658 4.3226 1.5610 1.5433 3.7257 1.3381 1.3337 2.9165 3.8426 2.4188 2.0984 2.4213 2.3204 2.1789 2.2400 2.4811 4.9853 1.6539 1.7322 1.7355 1.0621 1.1575 1.7509 1.9584 1.3122 1.5759 1.4084 1.1220 1.4893 1.1181 1.4381 2.4305 1.7133 1.7789 1.2589 1.4510 4.4630 7.6023 1.2329 1.2333 2.2960 2.7507 1.0944 1.0891 1.0474 1.0448 2.3817 1.4384 1.0568 1.5744 5.8123 6.4607 7.6561 6.1759 6.6271 9.5809 10.1460 1.0368 1.0363 1.0831 1.0823 1.0595 1.0596 1.0977 1.0971 1.1038 1.1030 1.0883 1.1059 1.1052 1.0853 1.0896 1.0902 1.0959 1.0983 1.0978 1.0941 1.0673</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0003 0.0026 0.0029 0.0036 0.0054 0.0070 0.0136 0.0188 0.0243 0.0225 0.0284 0.0318 0.0381 0.0683 0.0632 0.0453 0.1056 0.0735 0.1494 0.0641 0.1959 0.1364 0.2494 0.1957 0.2912 0.3994 0.4571 0.3584 0.5115 0.3402 0.4894 0.3831 0.2405 0.2738 0.7904 0.7070 0.9059 1.2129 1.2885 1.2511 1.2928 1.3621 1.2180 1.6128 0.9680 1.2662 1.2787 0.9064 0.4344 1.1003 0.7239 0.5653 0.5901 1.2087 1.3145 2.2190 1.4491 0.8275 0.7379 2.2782 1.8137 2.3012 0.8491 0.8488 2.1243 0.7749 0.7799 1.7673 2.3665 1.5422 1.3628 1.6779 1.6294 1.5412 1.5937 1.7780 3.8120 1.3005 1.3646 1.3876 0.8630 0.9493 1.4609 1.6770 1.1442 1.4016 1.3345 1.0790 1.4373 1.0825 1.4028 2.5056 1.7890 1.8969 1.3662 1.5825 5.0474 8.6504 1.4105 1.4116 2.7890 3.4054 1.3664 1.3625 1.3228 1.3216 3.0510 1.8622 1.3724 2.0472 8.2112 9.4568 11.5004 9.4140 10.2221 15.1080 16.5121 5.4685 5.4661 5.8050 5.8327 5.7289 5.7299 6.1512 6.1554 6.2281 6.2253 6.2157 6.3412 6.3384 6.2548 6.3113 6.3475 6.4371 6.4543 6.5097 6.6279 7.9714</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1808 0.6536 0.1008 1.3693 0.1498 0.3819 2.0970 0.8377 0.2411 0.3267 2.1895 0.8402 0.7708 0.8705 0.1676 2.4523 0.4323 1.9330 1.7189 0.2737 1.3901 4.2888 3.1786 2.9168 14.5306 4.3352 1.8179 14.5508 0.7438 28.0167 10.1497 10.4027 48.3458 34.5108 1.4620 6.1212 14.0606 22.5899 1.0855 7.0908 27.1688 4.9835 32.2302 4.0126 29.7614 13.7487 6.3525 14.6668 3.7135 21.9053 69.3269 3.3113 10.5338 4.3951 0.0788 12.7289 91.1909 27.9534 2.7018 8.7940 45.9510 8.2266 7.7230 7.9223 1.6050 0.4400 0.6886 14.7711 244.2403 11.2873 12.5393 261.5347 24.5403 35.7708 23.0983 8.2561 151.9780 7.6434 15.2626 33.8530 0.8530 0.8210 36.6556 1.4882 3.3244 22.8059 12.8969 1.8729 50.1619 1.3671 69.5550 38.7922 30.1135 4.2757 2.0265 12.7816 2.7324 0.6149 23.5640 12.9406 13.4254 1.7512 12.1165 12.6110 15.0489 16.1292 20.9986 13.8319 18.7189 13.7409 2.5220 0.0293 1.3940 5.9123 1.9361 116.2251 145.2042 24.8011 8.3325 2.7700 6.7085 22.2773 43.3881 48.9252 37.4550 1.4347 4.1647 7.1634 27.3525 25.3905 1.7461 12.1562 15.9702 26.7307 26.7159 17.0124 5.6481 69.2175</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C21H21N1O5)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0366723 0.7752386 -0.7109875</array>
                  <array dataType="xsd:double"
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                        y3="1.155324"
                        z3="3.602077"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.885515"
                        y3="0.261001"
                        z3="2.245768"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.47085"
                        y3="1.934474"
                        z3="1.997982"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.20424"
                        y3="-2.416624"
                        z3="1.053744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.22839999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,24,25,20,21,22,23,14,15,18,19,9,10,11,12,7,8,13,16,17,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.2,23.1,24.1/rA:48OOO1O1ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s7;s7;s9;s10;s6s11s12;s9;s10;s1s3s8;s2s4s8;s11;s12;s14;s15;s18s20;s19s21;s1;s2;s24;s25;s7;s8;s14;s15;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
