<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-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"
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                        x3="-0.76052"
                        y3="-1.24981"
                        z3="-2.08947"/>
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                        x3="0.92117"
                        y3="-1.40129"
                        z3="2.38202"/>
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                        x3="-1.26425"
                        y3="-5.15912"
                        z3="0.79644"/>
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                        y3="3.27682"
                        z3="1.63699"/>
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                        x3="-5.85072"
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                        z3="0.29208"/>
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                        x3="1.84133"
                        y3="0.19363"
                        z3="-0.74263"/>
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                        x3="-0.33645"
                        y3="1.21008"
                        z3="-0.63857"/>
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                        z3="0.02845"/>
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                        z3="-2.13544"/>
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                        x3="0.15104"
                        y3="1.39727"
                        z3="-2.04717"/>
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                        z3="1.53675"/>
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                        z3="1.08291"/>
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                        y3="1.22017"
                        z3="-2.60442"/>
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                        z3="-2.20945"/>
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                        z3="-2.79281"/>
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                        x3="-1.34429"
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                        z3="-1.08252"/>
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                        x3="-2.16057"
                        y3="-6.8696"
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                        x3="-2.91891"
                        y3="-5.43076"
                        z3="-0.46196"/>
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                        id="a60"
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                        z3="1.37567"/>
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               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
               </bondArray>
               <formula concise="C25H28N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.27789999999965</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/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-844.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=000278990.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 29 15 48 22 30 27 31 28 32 8 9 12 8 10 13 11 33 10 34 35 36 37 14 15 16 18 17 19 20 21 23 38 24 39 25 40 26 41 22 42 22 43 27 44 28 45 27 46 28 47 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.3721 1.4508 1.3676 1.0034 1.3695 1.4496 1.3779 1.4477 1.3853 1.4456 1.5063 1.5004 1.4586 1.508 1.5023 1.4302 1.5092 1.1347 1.5461 1.1042 1.114 1.1092 1.1089 1.4114 1.417 1.4016 1.411 1.4105 1.4159 1.4056 1.3964 1.3987 1.0922 1.3961 1.0885 1.3873 1.0931 1.3893 1.0877 1.401 1.0792 1.4033 1.086 1.3992 1.0846 1.398 1.0856 1.4126 1.0878 1.4073 1.0878 1.0971 1.0935 1.0946 1.0936 1.0982 1.0936 1.0936 1.0979 1.0937 1.0936 1.0938 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 15 22 27 28 8 8 9 8 8 10 6 6 6 7 7 11 6 6 6 10 10 34 7 7 7 9 9 36 8 8 14 6 6 16 7 7 17 1 1 11 2 2 11 12 12 23 13 13 24 12 12 25 13 13 26 14 14 22 15 15 22 3 3 20 16 16 27 17 17 28 18 18 27 19 19 28 4 4 23 5 5 24 1 1 1 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 5 5 5 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">29 48 30 31 32 9 12 12 10 13 13 7 11 33 11 33 33 10 34 35 34 35 35 9 36 37 36 37 37 14 15 15 16 18 18 17 19 19 11 20 20 11 21 21 23 38 38 24 39 39 25 40 40 26 41 41 22 42 42 22 43 43 20 21 21 27 44 44 28 45 45 27 46 46 28 47 47 23 25 25 24 26 26 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">118.5198 112.5148 118.3927 117.8551 117.4146 105.9015 113.1924 113.1187 108.0084 119.6551 118.0586 105.886 109.037 110.0885 117.7018 105.7616 108.2114 107.1256 112.192 106.2595 112.5606 110.5287 108.0072 105.7706 112.7298 107.4471 110.5402 111.9933 108.3594 125.8591 118.2265 115.878 115.8052 123.8276 120.3666 120.1505 120.5166 118.9583 114.9131 122.4044 122.6821 122.1393 114.1424 123.7049 120.2597 119.6631 120.0772 120.8411 120.6594 118.4994 120.0971 119.7223 120.1801 120.6605 120.5775 118.7585 118.1247 121.0266 120.8467 117.3701 121.1569 121.4709 125.0959 112.7532 122.1501 118.6066 119.7202 121.6732 119.0109 119.4485 121.5405 118.7828 121.7735 119.4437 119.1649 121.3886 119.4462 125.6366 112.4765 121.8869 125.8822 112.7542 121.3629 101.7569 110.2508 110.1427 111.1353 110.8796 112.2022 110.2317 101.665 110.26 111.0476 112.1065 111.0614 110.3516 101.7556 110.3584 110.9929 111.9661 110.9742 110.3884 110.4294 101.8604 111.8322 110.9859 110.9267</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">29 29 14 14 14 48 48 30 30 22 22 22 31 31 27 27 27 32 32 28 28 28 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 6 6 7 7 33 33 6 6 6 34 34 34 35 35 35 8 8 15 15 8 8 14 14 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 1 1 11 11 2 2 11 11 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">14 14 29 29 29 15 15 22 22 30 30 30 27 27 31 31 31 28 28 32 32 32 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">11 20 49 50 51 11 21 20 21 52 53 54 23 25 55 56 57 24 26 58 59 60 7 11 33 7 11 33 10 34 35 10 34 35 16 18 16 18 6 11 33 6 11 33 9 36 37 9 36 37 17 19 17 19 14 15 14 15 14 15 7 36 37 7 36 37 7 36 37 1 20 1 20 2 21 2 21 23 38 23 38 25 40 25 40 24 39 24 39 26 41 26 41 22 42 22 42 22 43 22 43 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 3 21 3 21 3 20 3 20 4 25 4 25 5 26 5 26 4 23 4 23 5 24 5 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-172.3885 7.8364 177.5929 -64.4151 59.9411 -5.8899 175.397 -0.1293 -179.8055 62.4173 -179.7481 -61.8855 -0.3223 179.6287 62.2998 -179.8292 -61.9767 2.7063 -177.6055 -63.0669 61.1143 178.9985 -27.702 99.8508 -141.5804 96.7844 -135.6628 -17.094 22.3527 146.3582 -95.8181 -102.1796 21.826 139.6496 125.3168 -54.3883 -114.2182 66.0767 22.6805 -99.4915 139.5132 161.6392 39.4673 -81.5281 -8.7766 112.1273 -128.5566 -148.4911 -27.5872 91.7289 29.9975 -157.1021 164.9573 -22.1423 -77.7386 99.9692 42.8066 -139.4856 162.5241 -19.7682 -8.4377 -130.7529 108.3104 -132.2174 105.4675 -15.4693 106.9172 -15.3979 -136.3346 1.3564 -178.8692 -176.3989 3.3756 0.1157 178.704 178.0509 -3.3607 -179.5818 0.3614 0.1343 -179.9225 179.4839 -0.2636 -0.2084 -179.9559 173.3602 -6.7581 0.3497 -179.7686 -173.2637 6.0448 -0.2795 179.029 178.1861 -1.2958 -1.5716 178.9465 -179.8243 -0.3476 1.4856 -179.0377 -0.0441 179.9574 -179.987 0.0145 -0.078 179.8267 -179.9623 -0.0576 0.1884 -179.8657 179.9347 -0.1194 -0.0589 179.7253 -179.3798 0.4044 179.8398 -0.5128 -0.6772 178.9701 -179.7551 0.5577 0.7699 -178.9173 179.9741 0.0274 -0.0275 -179.9741 179.3908 -0.2725 -0.5118 179.8249 179.9466 -0.1003 -0.0006 179.9525 -179.3631 0.341 0.8485 -179.4473</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">321</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 24786 LenP2D= 74100.</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= 376 RedAO= T EigKep= 2.82D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 25 out of a maximum of 321</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">2.65360 2.76071 2.62222 1.99653 2.65791 2.76312 2.65175 2.76788 2.66892 2.76037 2.86176 2.85800 2.76481 2.81864 2.79797 2.66380 2.92610 2.08739 2.93167 2.07816 2.08446 2.09229 2.09585 2.68670 2.71758 2.67140 2.68345 2.69294 2.70299 2.67407 2.67041 2.66799 2.07139 2.66915 2.06407 2.65787 2.06835 2.65641 2.06739 2.67889 2.06195 2.65539 2.06305 2.67829 2.06708 2.67431 2.06872 2.67753 2.06753 2.67209 2.06848 2.07943 2.09223 2.09416 2.09383 2.07903 2.09404 2.09308 2.07823 2.09289 2.09537 2.09485 2.07942 2.07661 1.82384 2.05322 2.04981 2.04157 1.78926 2.04535 2.00261 1.91905 2.18208 2.09938 1.79947 1.90690 1.90369 2.01712 1.91860 1.91291 1.82668 1.92186 1.88644 1.97103 1.94627 1.90850 1.81048 1.96552 1.92054 1.93993 1.93792 1.88947 2.09912 2.14955 2.03181 2.04414 2.16181 2.07723 2.14756 2.09058 2.04502 2.00509 2.12977 2.14780 2.12515 2.03975 2.11827 2.11477 2.08136 2.08689 2.11952 2.09993 2.06253 2.09840 2.11377 2.07093 2.11907 2.09838 2.06550 2.06371 2.10305 2.11615 2.09274 2.08493 2.10549 2.15871 2.01504 2.10933 2.08332 2.08191 2.11778 2.10045 2.06919 2.11353 2.10151 2.11070 2.07091 2.10466 2.10622 2.07230 2.17722 2.01494 2.09102 2.18538 2.02052 2.07721 1.82817 1.94179 1.94579 1.91554 1.91651 1.91435 1.94557 1.83519 1.94614 1.91255 1.91145 1.91140 1.94332 1.83498 1.94318 1.91417 1.91264 1.91411 1.94762 1.94607 1.83822 1.90646 1.91142 1.91283 3.03277 -0.14264 -3.07241 -1.00396 1.13911 -0.04725 3.09836 0.01058 3.13692 1.05850 3.12949 -1.08377 -0.00336 3.13671 1.06415 3.13578 -1.07593 0.03128 -3.12370 -1.08735 1.04991 3.12330 -0.67303 1.48105 -2.71143 1.53630 -2.59281 -0.50210 0.66164 2.78482 -1.41459 -1.57495 0.54823 2.63201 2.77440 -0.36247 -1.40860 1.73772 0.44431 -1.63488 2.47211 -2.26880 1.93519 -0.24100 -0.03499 2.06424 -2.10922 2.70160 -1.48236 0.62737 -0.14258 2.99128 -2.81486 0.31899 -2.95134 0.27194 -0.93230 2.29097 1.24683 -1.81308 -0.39082 -2.50730 1.67143 -2.48136 1.68535 -0.41911 1.64454 -0.47195 -2.57641 -0.03686 3.13894 3.02840 -0.07900 -0.00464 3.13276 -3.06747 0.06993 -3.14025 -0.01840 -0.00315 3.11870 3.12620 -0.02950 -0.01058 3.11691 3.10617 -0.08927 -0.02787 3.05987 -3.10892 0.05615 0.02539 -3.09273 -3.06783 0.04936 0.03716 -3.12883 3.11704 -0.01705 -0.02056 3.12854 0.01242 3.13471 -3.10937 0.01293 0.00832 -3.13889 -3.08054 0.05543 0.01496 -3.13997 -3.11287 0.01538 -0.00326 -3.14076 3.11529 -0.02220 -3.14052 0.01712 0.02567 -3.09988 3.13155 -0.02483 -0.01764 3.10917 3.13198 -0.00803 0.01010 -3.12991 -3.14069 0.01469 0.00667 -3.12114 3.13747 -0.00556 0.00892 -3.13412 3.13692 -0.01718 -0.00870 3.12039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000171 0.000022 0.005903 0.001156</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.887327e-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="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">14 29 15 48 22 30 27 31 28 32 8 9 12 8 10 13 11 33 10 34 35 36 37 14 15 16 18 17 19 20 21 23 38 24 39 25 40 26 41 22 42 22 43 27 44 28 45 27 46 28 47 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4043 1.4609 1.3876 1.0566 1.4065 1.4622 1.4033 1.4647 1.4123 1.4607 1.5143 1.5125 1.463 1.4914 1.4806 1.4096 1.5484 1.1046 1.5514 1.0997 1.103 1.1072 1.1091 1.4217 1.4381 1.4137 1.42 1.425 1.4303 1.4151 1.4131 1.4118 1.0961 1.4124 1.0923 1.4065 1.0945 1.4057 1.094 1.4176 1.0911 1.4051 1.0917 1.4173 1.0938 1.4152 1.0947 1.4169 1.0941 1.414 1.0946 1.1004 1.1072 1.1082 1.108 1.1002 1.1081 1.1076 1.0998 1.1075 1.1088 1.1085 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">14 15 22 27 28 8 8 9 8 8 10 6 6 6 7 7 11 6 6 6 10 10 34 7 7 7 9 9 36 8 8 14 6 6 16 7 7 17 1 1 11 2 2 11 12 12 23 13 13 24 12 12 25 13 13 26 14 14 22 15 15 22 3 3 20 16 16 27 17 17 28 18 18 27 19 19 28 4 4 23 5 5 24 1 1 1 49 49 50 3 3 3 52 52 53 4 4 4 55 55 56 5 5 5 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">29 48 30 31 32 9 12 12 10 13 13 7 11 33 11 33 33 10 34 35 34 35 35 9 36 37 36 37 37 14 15 15 16 18 18 17 19 19 11 20 20 11 21 21 23 38 38 24 39 39 25 40 40 26 41 41 22 42 42 22 43 43 20 21 21 27 44 44 28 45 45 27 46 46 28 47 47 23 25 25 24 26 26 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">118.9836 104.5278 117.6378 117.446 116.9718 102.5151 117.1652 114.7375 109.9557 125.0205 120.2925 103.1067 109.2493 109.0645 115.5794 109.9333 109.6006 104.6639 110.1094 108.0832 112.9308 111.5174 109.349 103.7308 112.6173 110.0356 111.1488 111.0395 108.2588 120.2679 123.1566 116.4212 117.1247 123.8533 119.0214 123.0466 119.7851 117.1669 114.8818 122.0316 123.0564 121.7672 116.8677 121.3646 121.1644 119.2523 119.5739 121.4427 120.3183 118.1695 120.2267 121.1106 118.6579 121.4156 120.2294 118.3418 118.2409 120.4957 121.2486 119.9044 119.4589 120.6353 123.684 115.4511 120.8589 119.365 119.2847 121.3408 120.3463 118.5538 121.0991 120.4065 120.9317 118.6575 120.589 120.6745 118.7361 124.7446 115.4468 119.8085 125.2142 115.767 119.0145 104.7461 111.2586 111.4902 109.7472 109.8091 109.6822 111.4723 105.1478 111.505 109.5814 109.5177 109.5169 111.3446 105.1348 111.3353 109.6744 109.5869 109.6707 111.5898 111.5018 105.3219 109.2325 109.5169 109.5966</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">29 29 14 14 14 48 48 30 30 22 22 22 31 31 27 27 27 32 32 28 28 28 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 10 10 10 13 13 13 8 8 8 13 13 13 8 8 10 10 6 6 7 7 33 33 6 6 6 34 34 34 35 35 35 8 8 15 15 8 8 14 14 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 1 1 11 11 2 2 11 11 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">14 14 29 29 29 15 15 22 22 30 30 30 27 27 31 31 31 28 28 32 32 32 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">11 20 49 50 51 11 21 20 21 52 53 54 23 25 55 56 57 24 26 58 59 60 7 11 33 7 11 33 10 34 35 10 34 35 16 18 16 18 6 11 33 6 11 33 9 36 37 9 36 37 17 19 17 19 14 15 14 15 14 15 7 36 37 7 36 37 7 36 37 1 20 1 20 2 21 2 21 23 38 23 38 25 40 25 40 24 39 24 39 26 41 26 41 22 42 22 42 22 43 22 43 27 44 27 44 28 45 28 45 27 46 27 46 28 47 28 47 3 21 3 21 3 20 3 20 4 25 4 25 5 26 5 26 4 23 4 23 5 24 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">173.8656 -8.0764 -176.1173 -57.6088 65.1817 -2.6857 177.5425 0.6013 179.7218 60.66 179.3187 -62.0825 -0.1839 179.726 60.9693 179.6647 -61.6493 1.7964 -178.9718 -62.2977 60.1581 178.9546 -38.5599 84.8666 -155.3563 88.0025 -148.571 -28.7939 37.8956 159.5429 -81.0694 -90.2158 31.4315 150.8191 159.0066 -20.7191 -80.6881 99.5862 25.4687 -93.6572 141.6477 -129.9969 110.8773 -13.8178 -2.0213 118.2533 -120.8691 154.7855 -84.9399 35.9377 -8.188 171.378 -161.3142 18.2518 -169.1234 15.5569 -53.4368 131.2435 71.4304 -103.8892 -22.3743 -143.6396 95.7809 -142.1485 96.5862 -23.9933 94.2445 -27.0208 -147.6003 -2.1003 179.864 173.525 -4.5107 -0.2803 179.4812 -175.7669 3.9947 -179.9245 -1.0466 -0.185 178.6929 179.1149 -1.6905 -0.6059 178.5887 177.9704 -5.1166 -1.6062 175.3067 -178.1243 3.2191 1.4669 -177.1898 -175.779 2.8383 2.1189 -179.2637 178.599 -0.9681 -1.1738 179.2592 0.718 179.6108 -178.1563 0.7365 0.4779 -179.842 -176.4993 3.1808 0.8587 -179.9021 -178.3555 0.8837 -0.194 -179.9561 178.4873 -1.2749 -179.9431 0.9819 1.4504 -177.6245 179.4318 -1.4207 -1.0064 178.1412 179.4419 -0.4643 0.5726 -179.3336 -179.9449 0.8462 0.3832 -178.8256 179.7673 -0.318 0.511 -179.5743 179.7318 -0.9859 -0.5015</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.760523"
                                 y3="-1.249808"
                                 z3="-2.089473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.92117"
                                 y3="-1.401292"
                                 z3="2.382019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.264246"
                                 y3="-5.159119"
                                 z3="0.796436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.871726"
                                 y3="3.276815"
                                 z3="1.636991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.85072"
                                 y3="1.519142"
                                 z3="0.292078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.84133"
                                 y3="0.193633"
                                 z3="-0.742627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.336453"
                                 y3="1.210078"
                                 z3="-0.638573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.547327"
                                 y3="0.186309"
                                 z3="0.028452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.487472"
                                 y3="0.624936"
                                 z3="-2.135435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.151036"
                                 y3="1.397269"
                                 z3="-2.047166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.035553"
                                 y3="-1.2307"
                                 z3="0.117848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.870618"
                                 y3="1.025619"
                                 z3="-0.129562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.748539"
                                 y3="1.179829"
                                 z3="-0.413833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.620449"
                                 y3="-1.939355"
                                 z3="-0.911548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.261967"
                                 y3="-1.950613"
                                 z3="1.317155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.091731"
                                 y3="0.390153"
                                 z3="0.13432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.261198"
                                 y3="0.697991"
                                 z3="0.808731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.688601"
                                 y3="2.385626"
                                 z3="0.199157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.637684"
                                 y3="1.767151"
                                 z3="-1.346146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.091339"
                                 y3="-3.253558"
                                 z3="-0.747451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.183589"
                                 y3="-3.256275"
                                 z3="1.533036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.866188"
                                 y3="-3.887142"
                                 z3="0.481699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.140925"
                                 y3="1.098601"
                                 z3="0.729078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.623786"
                                 y3="0.788636"
                                 z3="1.09884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.718587"
                                 y3="3.102171"
                                 z3="0.790906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.995216"
                                 y3="1.863562"
                                 z3="-1.066712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.942326"
                                 y3="2.445894"
                                 z3="1.050062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.480238"
                                 y3="1.367966"
                                 z3="0.157939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.567321"
                                 y3="-1.835671"
                                 z3="-3.143381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.978027"
                                 y3="-5.925796"
                                 z3="-0.205556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.167968"
                                 y3="2.719658"
                                 z3="1.96117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.448848"
                                 y3="1.091596"
                                 z3="1.536748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.719821"
                                 y3="0.568231"
                                 z3="1.082911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.290565"
                                 y3="1.220167"
                                 z3="-2.60442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.360236"
                                 y3="-0.309478"
                                 z3="-2.728461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.567438"
                                 y3="1.019505"
                                 z3="-2.803108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.288811"
                                 y3="2.485529"
                                 z3="-2.209445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.220514"
                                 y3="-0.66269"
                                 z3="-0.126029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.602014"
                                 y3="0.244856"
                                 z3="1.546977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.731672"
                                 y3="2.870518"
                                 z3="-0.010636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.268421"
                                 y3="2.161511"
                                 z3="-2.290195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.604503"
                                 y3="-3.764548"
                                 z3="-1.547583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.000002"
                                 y3="-3.764038"
                                 z3="2.475281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.081845"
                                 y3="0.598037"
                                 z3="0.929983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.994403"
                                 y3="0.407952"
                                 z3="2.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.607275"
                                 y3="4.150933"
                                 z3="1.057593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.688142"
                                 y3="2.316438"
                                 z3="-1.772405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.294244"
                                 y3="-0.492901"
                                 z3="2.175916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.528574"
                                 y3="-1.055956"
                                 z3="-3.914219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.110654"
                                 y3="-2.763814"
                                 z3="-3.498072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.59319"
                                 y3="-1.987052"
                                 z3="-2.792806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.344286"
                                 y3="-6.084725"
                                 z3="-1.082521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.160567"
                                 y3="-6.869604"
                                 z3="0.325409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.918908"
                                 y3="-5.430761"
                                 z3="-0.461961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.677432"
                                 y3="2.387783"
                                 z3="1.052147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.678569"
                                 y3="3.584494"
                                 z3="2.404813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.063016"
                                 y3="1.910808"
                                 z3="2.68985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.314889"
                                 y3="0.014901"
                                 z3="1.673776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.037326"
                                 y3="1.66251"
                                 z3="2.374033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.505856"
                                 y3="1.338788"
                                 z3="1.375672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                        </bondArray>
                        <formula concise="C25H28N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.27789999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1750475 0.0841961 0.0684471</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-14.00370 -13.99398 -9.96884 -9.96070 -9.95879 -9.95599 -9.95476 -9.95085 -9.94676 -9.94625 -9.93887 -9.93599 -9.92406 -9.92318 -9.91856 -9.91655 -9.90101 -9.89922 -9.89877 -9.89742 -9.89389 -9.89145 -9.88923 -9.88703 -9.88633 -9.88510 -9.87703 -0.98325 -0.97878 -0.97770 -0.97203 -0.96209 -0.88289 -0.81744 -0.77475 -0.77024 -0.75462 -0.70903 -0.69206 -0.68443 -0.68071 -0.67361 -0.66598 -0.66479 -0.65627 -0.63903 -0.61801 -0.61484 -0.57251 -0.55870 -0.55533 -0.54972 -0.53835 -0.53619 -0.51386 -0.50726 -0.50056 -0.48774 -0.47894 -0.46973 -0.45485 -0.44995 -0.44600 -0.43234 -0.42919 -0.42521 -0.42057 -0.41924 -0.41851 -0.41540 -0.40846 -0.40649 -0.39748 -0.39390 -0.38817 -0.37994 -0.37823 -0.37510 -0.37128 -0.36661 -0.36303 -0.35781 -0.35401 -0.34963 -0.34501 -0.34281 -0.33675 -0.33542 -0.32614 -0.32095 -0.31770 -0.31610 -0.30282 -0.30040 -0.29775 -0.29412 -0.28902 -0.27820 -0.27563 -0.27352 -0.26836 -0.26600 -0.22968 -0.22845 -0.21615 -0.21007 -0.18935 -0.18713 -0.18051 -0.16450 -0.14596</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.03557 -0.02541 -0.02254 -0.01437 -0.00553 0.00279 0.02742 0.04736 0.05246 0.05406 0.06310 0.07552 0.08109 0.08914 0.09310 0.09413 0.09453 0.09668 0.10406 0.10868 0.11091 0.11244 0.12203 0.12469 0.12828 0.13963 0.14169 0.14473 0.15006 0.15574 0.15948 0.16155 0.16559 0.16783 0.16829 0.17419 0.17712 0.18038 0.18069 0.18116 0.18633 0.19102 0.19184 0.19587 0.19987 0.20253 0.20354 0.20882 0.21095 0.21398 0.22073 0.22547 0.22709 0.22847 0.23187 0.23879 0.24110 0.24698 0.25290 0.25811 0.26365 0.27014 0.27360 0.27846 0.28406 0.29327 0.29449 0.29712 0.29979 0.30183 0.30433 0.30781 0.31112 0.31518 0.31616 0.31917 0.32222 0.32611 0.33349 0.33428 0.34039 0.34443 0.34932 0.35514 0.35722 0.35974 0.36449 0.36828 0.37312 0.37635 0.37804 0.38036 0.38970 0.39585 0.39704 0.39901 0.40624 0.40860 0.41051 0.41788 0.42493 0.42838 0.43295 0.43387 0.43729 0.43971 0.44083 0.44925 0.45193 0.45448 0.45794 0.46270 0.46936 0.47149 0.47726 0.48196 0.48986 0.49335 0.50074 0.50562 0.51158 0.52237 0.53489 0.54548 0.55051 0.56390 0.57038 0.58471 0.58811 0.59509 0.60505 0.61250 0.62581 0.62988 0.64509 0.64920 0.65430 0.65738 0.66407 0.66782 0.67056 0.68650 0.69664 0.70679 0.72293 0.72816 0.73373 0.74314 0.75001 0.76235 0.77645 0.77791 0.79138 0.79731 0.80104 0.80984 0.81148 0.82365 0.84552 0.85331 0.86677 0.86962 0.87417 0.88433 0.89469 0.90980 0.91142 0.92827 0.93734 0.93908 0.94501 0.96415 0.97477 0.98426 0.98983 0.99760 1.01307 1.01677 1.02043 1.02678 1.04851 1.04989 1.05290 1.05746 1.06159 1.06214 1.06682 1.07645 1.07867 1.08972 1.09046 1.09444 1.09967 1.10161 1.10549 1.11173 1.11877 1.14098 1.14940 1.16050 1.16883 1.17316 1.20018 1.20527 1.21313 1.23148 1.24258 1.24529 1.25972 1.27902 1.30310 1.33600 1.34541 1.36314 1.39784 1.42656 1.42995 1.45344 1.46955 1.52289 1.53945 1.65945 1.69034 1.76223 1.81352 1.82525 1.83244 1.89542 22.28741 22.32424 22.37074 22.51745 22.52074 22.52615 22.53177 22.54069 22.56740 22.57105 22.58050 22.58671 22.60024 22.61797 22.63889 22.65338 22.67329 22.69476 22.72686 22.74157 22.75085 22.76549 22.80528 22.82077 22.82813 31.62714 31.63069 41.53763 41.56987 41.57229 41.58554 41.61425</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="376">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="376">-18.79064 -18.78827 -18.78514 -18.78132 -18.77290 -14.00370 -13.99398 -9.96884 -9.96070 -9.95879 -9.95599 -9.95476 -9.95085 -9.94676 -9.94625 -9.93887 -9.93599 -9.92406 -9.92318 -9.91856 -9.91655 -9.90101 -9.89922 -9.89877 -9.89742 -9.89389 -9.89145 -9.88923 -9.88703 -9.88633 -9.88510 -9.87703 -0.98325 -0.97878 -0.97770 -0.97203 -0.96209 -0.88289 -0.81744 -0.77475 -0.77024 -0.75462 -0.70903 -0.69206 -0.68443 -0.68071 -0.67361 -0.66598 -0.66479 -0.65627 -0.63903 -0.61801 -0.61484 -0.57251 -0.55870 -0.55533 -0.54972 -0.53835 -0.53619 -0.51386 -0.50726 -0.50056 -0.48774 -0.47894 -0.46973 -0.45485 -0.44995 -0.44600 -0.43234 -0.42919 -0.42521 -0.42057 -0.41924 -0.41851 -0.41540 -0.40846 -0.40649 -0.39748 -0.39390 -0.38817 -0.37994 -0.37823 -0.37510 -0.37128 -0.36661 -0.36303 -0.35781 -0.35401 -0.34963 -0.34501 -0.34281 -0.33675 -0.33542 -0.32614 -0.32095 -0.31770 -0.31610 -0.30282 -0.30040 -0.29775 -0.29412 -0.28902 -0.27820 -0.27563 -0.27352 -0.26836 -0.26600 -0.22968 -0.22845 -0.21615 -0.21007 -0.18935 -0.18713 -0.18051 -0.16450 -0.14596 -0.03557 -0.02541 -0.02254 -0.01437 -0.00553 0.00279 0.02742 0.04736 0.05246 0.05406 0.06310 0.07552 0.08109 0.08914 0.09310 0.09413 0.09453 0.09668 0.10406 0.10868 0.11091 0.11244 0.12203 0.12469 0.12828 0.13963 0.14169 0.14473 0.15006 0.15574 0.15948 0.16155 0.16559 0.16783 0.16829 0.17419 0.17712 0.18038 0.18069 0.18116 0.18633 0.19102 0.19184 0.19587 0.19987 0.20253 0.20354 0.20882 0.21095 0.21398 0.22073 0.22547 0.22709 0.22847 0.23187 0.23879 0.24110 0.24698 0.25290 0.25811 0.26365 0.27014 0.27360 0.27846 0.28406 0.29327 0.29449 0.29712 0.29979 0.30183 0.30433 0.30781 0.31112 0.31518 0.31616 0.31917 0.32222 0.32611 0.33349 0.33428 0.34039 0.34443 0.34932 0.35514 0.35722 0.35974 0.36449 0.36828 0.37312 0.37635 0.37804 0.38036 0.38970 0.39585 0.39704 0.39901 0.40624 0.40860 0.41051 0.41788 0.42493 0.42838 0.43295 0.43387 0.43729 0.43971 0.44083 0.44925 0.45193 0.45448 0.45794 0.46270 0.46936 0.47149 0.47726 0.48196 0.48986 0.49335 0.50074 0.50562 0.51158 0.52237 0.53489 0.54548 0.55051 0.56390 0.57038 0.58471 0.58811 0.59509 0.60505 0.61250 0.62581 0.62988 0.64509 0.64920 0.65430 0.65738 0.66407 0.66782 0.67056 0.68650 0.69664 0.70679 0.72293 0.72816 0.73373 0.74314 0.75001 0.76235 0.77645 0.77791 0.79138 0.79731 0.80104 0.80984 0.81148 0.82365 0.84552 0.85331 0.86677 0.86962 0.87417 0.88433 0.89469 0.90980 0.91142 0.92827 0.93734 0.93908 0.94501 0.96415 0.97477 0.98426 0.98983 0.99760 1.01307 1.01677 1.02043 1.02678 1.04851 1.04989 1.05290 1.05746 1.06159 1.06214 1.06682 1.07645 1.07867 1.08972 1.09046 1.09444 1.09967 1.10161 1.10549 1.11173 1.11877 1.14098 1.14940 1.16050 1.16883 1.17316 1.20018 1.20527 1.21313 1.23148 1.24258 1.24529 1.25972 1.27902 1.30310 1.33600 1.34541 1.36314 1.39784 1.42656 1.42995 1.45344 1.46955 1.52289 1.53945 1.65945 1.69034 1.76223 1.81352 1.82525 1.83244 1.89542 22.28741 22.32424 22.37074 22.51745 22.52074 22.52615 22.53177 22.54069 22.56740 22.57105 22.58050 22.58671 22.60024 22.61797 22.63889 22.65338 22.67329 22.69476 22.72686 22.74157 22.75085 22.76549 22.80528 22.82077 22.82813 31.62714 31.63069 41.53763 41.56987 41.57229 41.58554 41.61425</array>
                     <matrix cols="376"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.493587"
                                 y3="1.92247"
                                 z3="1.170366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.069016"
                                 y3="1.881029"
                                 z3="0.67462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.278707"
                                 y3="2.874368"
                                 z3="1.618662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.902385"
                                 y3="2.791149"
                                 z3="-1.580853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.687845"
                                 y3="2.931207"
                                 z3="1.75515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.52272"
                                 y3="2.790427"
                                 z3="-0.310195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.446306"
                                 y3="-2.290046"
                                 z3="-0.429978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.603331"
                                 y3="-6.984192"
                                 z3="-0.904638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.630207"
                                 y3="4.1213"
                                 z3="2.660712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.222726"
                                 y3="3.75119"
                                 z3="1.168558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.196671"
                                 y3="-0.38638"
                                 z3="0.843001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.86256"
                                 y3="0.411503"
                                 z3="-2.218457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.068189"
                                 y3="-1.19368"
                                 z3="-2.367695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.25768"
                                 y3="0.103012"
                                 z3="-3.273254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.762078"
                                 y3="1.590726"
                                 z3="-2.402811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.494851"
                                 y3="0.067702"
                                 z3="0.038059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.716944"
                                 y3="0.274437"
                                 z3="1.159814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.585813"
                                 y3="1.825475"
                                 z3="0.789947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.400438"
                                 y3="1.930784"
                                 z3="-2.860291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.287782"
                                 y3="-4.531488"
                                 z3="-0.618914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.012989"
                                 y3="-5.208679"
                                 z3="-0.535903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.58287"
                                 y3="1.935817"
                                 z3="1.269303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.537219"
                                 y3="1.838114"
                                 z3="1.663229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.675304"
                                 y3="3.666683"
                                 z3="2.071608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.270265"
                                 y3="3.482407"
                                 z3="-2.345677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.634707"
                                 y3="-1.671281"
                                 z3="-0.18091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.054287"
                                 y3="-1.378736"
                                 z3="-0.326482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.59956"
                                 y3="-2.729911"
                                 z3="-1.434394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.735719"
                                 y3="-3.02488"
                                 z3="0.347408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.138108"
                                 y3="-6.581651"
                                 z3="-1.787613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.448846"
                                 y3="-8.066361"
                                 z3="-1.028867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.203464"
                                 y3="-6.798285"
                                 z3="0.008159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.147661"
                                 y3="4.210244"
                                 z3="1.68546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.787665"
                                 y3="5.037474"
                                 z3="3.248319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.029823"
                                 y3="3.249675"
                                 z3="3.21491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-5.705741"
                                 y3="2.783672"
                                 z3="1.413659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.501346"
                                 y3="4.012254"
                                 z3="1.968757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.989961"
                                 y3="4.536333"
                                 z3="1.092795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C25H28N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.27789999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1345916 0.0998695 0.0629002</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= 352 352 352 352 352 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 30876 NPrTT= 157836 LenC2= 24538 LenP2D= 73086.</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= 376 RedAO= T EigKep= 2.88D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 349 349 350 350 350 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.66415629601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.82317724031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159020944298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.07463147942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251454239113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.08063099826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005999518842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09615376304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015522764774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09828867573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002134912691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09836486268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076186954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09840111301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036250323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09869146098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290347969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09874967498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058214000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09874357306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006101913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875047046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006897393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875071719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875071954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875072001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875072013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.09875072016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1453.09875072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.447353984521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.940860200757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.765682022406e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91637982e-01 -6.89669678e-01 -1.08056850e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954388 0.007860588 -0.010311520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019318665 0.023405187 0.022566431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039467 -0.016051622 0.006191441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004629747 0.009600153 0.004522143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010864184 0.003111400 -0.002590134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003536020 0.019695265 0.008253119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001443660 -0.017164827 -0.016603285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002046732 0.004949932 -0.000663774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002194344 -0.015357119 -0.009206461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002142975 0.012931188 0.003911323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883771 -0.007287080 0.006468885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003033850 -0.015971639 -0.004023008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020302765 0.006494215 0.002472068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003163557 0.000065412 0.011718480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006792770 -0.005919043 -0.007551995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422523 -0.003766377 -0.001194563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006214610 -0.001949507 0.002648307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011223191 0.001972147 -0.003495637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005078989 0.001562112 -0.005859298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529242 0.000996944 -0.001636399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320428 0.002935999 -0.008089692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006951296 0.006812690 0.012603212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006467724 -0.001738703 0.001133832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002734497 -0.002007010 0.004013285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000974728 -0.000901720 0.000055986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001963881 -0.001509764 0.000964490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006378492 0.011765270 0.001237997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005546301 0.005412910 -0.010736338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004464074 0.011666263 -0.000527921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002685922 -0.005584501 0.012708789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104419 0.013131786 0.003442657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443325 0.005427118 -0.009498824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002206090 -0.002218191 -0.014167459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091765 -0.000308547 0.004822288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636121 0.008090923 0.000756214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001537768 -0.000342807 0.003480696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746736 -0.000193541 -0.002836220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002641387 -0.001154369 -0.000847387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000295 -0.000482758 0.002092093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583137 0.000088402 -0.000272806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002047540 0.002193852 -0.002678116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004008798 -0.003818918 -0.006248235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455076 -0.001661300 0.002210817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005914924 -0.002286095 0.001595337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093128 -0.002129056 0.004870598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001184228 0.003628404 0.001512485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003453354 0.001269413 -0.001663376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002237425 -0.011801636 0.003454015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004430748 -0.002866492 -0.006613110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000328860 -0.007523014 -0.005211406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007294312 -0.002974296 -0.000871067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513117 -0.002857700 -0.008975362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082721 -0.004127347 -0.006026242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007787434 0.001113219 -0.005248762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006753687 -0.004527854 -0.004690588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007424170 -0.003298268 0.001795796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187732 -0.007274621 0.004901098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292163 -0.008417313 0.005346501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001564805 0.001759258 0.009454440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003994437 -0.002467012 0.007134163</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023405187</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006820241</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13922068615</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13913044239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090243757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13913095005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000507662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13911850146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012448590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13943779641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319294945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949391607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056119665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949368292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000233154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949397452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000291595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949398517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949398574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949398589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13949398589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1453.13949399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446121335216e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.848072724912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.719733441346e+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=      447310 IEndB=      447310 NGot=   939524096 MDV=   939235179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939235179 LenY=   939093362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="376">-18.796121 -18.784884 -18.782599 -18.779056 -18.738608 -14.037450 -14.012837 -9.981782 -9.968839 -9.959551 -9.955075 -9.954442 -9.950765 -9.946136 -9.945897 -9.945697 -9.945151 -9.943151 -9.940934 -9.936116 -9.936053 -9.914738 -9.914388 -9.911586 -9.908579 -9.898244 -9.898189 -9.894619 -9.893592 -9.893471 -9.890612 -9.875033 -0.971784 -0.963044 -0.957852 -0.953278 -0.932126 -0.903896 -0.832681 -0.778974 -0.761513 -0.755867 -0.708963 -0.700994 -0.688174 -0.677901 -0.671718 -0.668065 -0.656135 -0.644400 -0.640734 -0.624442 -0.613444 -0.582407 -0.573450 -0.559917 -0.545824 -0.535652 -0.527588 -0.523780 -0.513718 -0.497527 -0.482834 -0.478979 -0.472094 -0.462319 -0.449883 -0.442702 -0.429617 -0.427977 -0.422958 -0.418993 -0.416220 -0.412886 -0.409531 -0.404528 -0.403797 -0.402874 -0.397218 -0.388880 -0.385766 -0.380666 -0.376129 -0.374124 -0.370578 -0.365244 -0.362120 -0.361698 -0.355109 -0.347179 -0.343388 -0.341086 -0.335829 -0.332185 -0.330041 -0.323886 -0.317968 -0.303156 -0.301568 -0.295270 -0.290149 -0.287075 -0.284146 -0.280072 -0.276210 -0.269685 -0.263102 -0.235441 -0.223980 -0.219699 -0.217608 -0.212832 -0.188075 -0.174853 -0.171267 -0.149790 -0.046920 -0.033817 -0.028733 -0.015205 -0.005605 -0.001026 0.039848 0.045083 0.051212 0.052975 0.061204 0.067709 0.078049 0.087106 0.089014 0.089490 0.092455 0.096797 0.099422 0.100702 0.106014 0.108826 0.111854 0.118116 0.122767 0.129357 0.133569 0.138370 0.146536 0.148891 0.152458 0.155926 0.159740 0.162986 0.164784 0.167283 0.171082 0.173576 0.174104 0.175045 0.178027 0.179223 0.182958 0.184320 0.190122 0.192148 0.194934 0.199067 0.206242 0.208123 0.214090 0.214617 0.221357 0.227781 0.229860 0.233280 0.238045 0.239905 0.242895 0.249383 0.250866 0.256806 0.260666 0.268394 0.277050 0.286941 0.289486 0.291179 0.293765 0.297633 0.299999 0.301593 0.303244 0.305705 0.311183 0.314377 0.315798 0.316477 0.320665 0.330372 0.333977 0.338739 0.343872 0.346637 0.352260 0.358082 0.363552 0.365824 0.369609 0.372021 0.376614 0.382635 0.383394 0.388840 0.392539 0.394647 0.402330 0.405205 0.408591 0.414732 0.417731 0.421102 0.422638 0.426869 0.431954 0.433756 0.436931 0.439601 0.440500 0.445298 0.448862 0.454067 0.454840 0.461860 0.471950 0.476020 0.478810 0.480902 0.491241 0.498305 0.504573 0.519672 0.530706 0.540571 0.544802 0.551568 0.560011 0.573237 0.576410 0.586442 0.591585 0.597813 0.602505 0.609248 0.620248 0.621627 0.634790 0.637811 0.652799 0.657330 0.672593 0.678442 0.692034 0.700963 0.713038 0.720380 0.735490 0.740214 0.749680 0.756349 0.782393 0.786534 0.789221 0.795455 0.799874 0.803560 0.805754 0.828962 0.843530 0.858349 0.861378 0.876006 0.877963 0.888378 0.898584 0.904819 0.921990 0.932170 0.941595 0.950474 0.955978 0.959718 0.961681 0.975171 0.988568 0.993698 1.007846 1.018310 1.026226 1.037035 1.041020 1.044492 1.047601 1.049303 1.054682 1.056128 1.060398 1.065443 1.072517 1.078685 1.086089 1.088333 1.095676 1.096904 1.117922 1.119276 1.121610 1.132615 1.143870 1.156567 1.168592 1.187405 1.201573 1.207364 1.220951 1.237195 1.238557 1.253836 1.271318 1.280699 1.313420 1.339830 1.344805 1.378709 1.387177 1.403637 1.436444 1.457345 1.477289 1.512276 1.540240 1.611154 1.645277 1.748051 1.789259 1.807825 1.848797 1.853689 22.287834 22.314205 22.353465 22.508881 22.515271 22.520025 22.522911 22.526653 22.552351 22.560596 22.572549 22.577055 22.593274 22.611108 22.625411 22.645163 22.652481 22.669633 22.715998 22.731107 22.737825 22.749851 22.785901 22.796934 22.813364 31.576006 31.612257 41.545139 41.556056 41.572740 41.595759 41.614452</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">29.116482 29.116004 29.116484 29.116693 29.115664 22.047248 22.045827 15.958829 15.956960 15.955429 15.956693 15.958319 15.956148 15.958241 15.956849 15.956113 15.958359 15.958451 15.956522 15.957710 15.956621 15.954457 15.954363 15.953982 15.954158 15.954520 15.953105 15.954521 15.954375 15.954411 15.952755 15.952795 2.538922 2.518631 2.542444 2.535301 2.307686 1.873152 1.876417 1.566043 1.635916 1.625226 1.525610 1.675415 1.609125 1.682665 1.684325 1.645103 1.748213 1.609545 1.649576 1.696212 1.682097 1.667977 1.525597 1.525035 1.541119 1.645915 1.626823 1.608349 1.496445 1.164768 1.328083 1.624212 1.488358 1.575247 1.412032 1.604493 1.188385 1.551447 1.512399 1.425395 1.170570 1.328952 1.171614 1.170157 1.342934 1.144287 1.268763 1.366500 1.251569 1.388249 1.404917 1.353300 1.313798 1.381521 1.318078 1.437272 1.418052 1.453309 1.354222 1.212928 1.456469 1.467078 1.351935 1.160848 1.501308 1.557616 1.765715 1.701158 1.650471 1.821894 2.021829 1.768839 1.867541 2.019375 2.095745 1.168911 1.963855 1.756690 1.612578 1.718473 1.874755 1.713903 1.720828 1.763070 1.373635 1.630713 1.440015 1.704006 1.741008 1.769932 1.887434 2.005341 1.878149 1.863654 1.632635 1.557487 1.383461 1.377795 1.480776 1.204524 1.324224 1.308549 1.323129 1.406720 1.630423 1.511371 1.413783 1.737798 1.579181 1.563123 1.364298 1.389932 1.624340 1.565179 1.379303 1.471429 1.579656 1.497253 1.191343 1.424494 1.507544 1.482308 1.590223 1.288953 1.487990 1.715065 1.540661 1.954963 1.542047 1.800170 1.637549 1.610002 1.520772 1.619521 1.458255 1.662215 1.618830 1.129968 1.887469 1.396235 1.160816 1.233001 1.591164 1.752557 1.370478 1.803504 1.456388 1.449397 1.904187 1.442106 1.907759 1.761811 1.678905 1.806579 1.897207 1.667792 1.621559 1.771346 1.858884 1.731922 1.538967 2.056776 2.174913 1.528913 1.419423 1.795368 1.664723 1.605786 1.635636 1.521705 2.014714 1.860430 1.886982 1.717532 1.796152 1.723570 1.828603 1.833422 2.155095 1.598679 1.819444 1.770560 1.878785 1.919396 2.142389 2.047765 2.234080 2.135145 2.102294 1.912911 2.021608 1.720315 2.245463 1.858926 2.175569 1.914482 2.089957 1.901743 2.150467 1.988565 2.125708 1.953847 2.016794 1.845912 1.962309 2.123922 1.846057 1.743499 1.972423 1.938741 2.048564 2.190969 2.074949 2.056295 2.133783 2.304821 2.334688 2.543878 2.941296 3.037484 2.898831 2.725471 2.068833 2.105340 2.245444 2.232644 2.283690 2.178126 2.454953 2.316899 2.346136 2.431240 2.564478 2.480113 2.669038 2.553653 2.571483 2.736608 2.471147 2.486977 2.579846 2.577552 2.789005 2.926775 2.889429 2.705824 2.692427 2.787563 2.826337 2.729429 2.700742 2.767216 2.790833 2.757298 2.802425 2.705995 2.783447 2.867224 2.904781 2.852030 2.895144 2.876785 2.907450 2.722773 2.720823 2.573006 2.583399 2.766268 2.799094 2.736228 2.877666 2.857753 2.780414 2.647776 2.650316 2.774117 2.700729 2.723635 2.819058 2.856808 2.792717 2.883404 2.992323 2.843824 2.818168 2.977677 2.944471 2.793941 2.995866 2.806116 2.969450 2.752149 2.845992 2.792821 2.944622 2.827300 2.781785 3.022929 3.036114 3.085782 2.973230 2.919938 3.244633 3.165487 3.110291 4.373682 4.155488 5.195465 5.369268 5.361961 5.298359 5.481409 57.407183 57.407310 57.408475 57.390996 57.391188 57.391005 57.402260 57.393754 57.405907 57.406291 57.408674 57.407641 57.408890 57.408647 57.388073 57.392541 57.393500 57.407429 57.398690 57.399014 57.398628 57.399209 57.384474 57.383726 57.384335 80.070221 80.069089 105.843746 105.841381 105.841186 105.840170 105.842250</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.446121335216D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28384.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T08:45:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="376">1.13225 0.85939 0.93701 0.91237 1.22845 1.21529 1.01656 0.40336 0.40667 0.18655 1.13225 0.85946 0.94571 0.89116 1.22009 1.09215 1.16099 0.43319 0.29574 0.38117 1.13227 0.85939 0.94345 0.89048 1.23359 1.04590 1.17497 0.39529 0.22299 0.35221 1.13228 0.85938 0.94352 0.89205 1.01262 1.18097 1.25713 0.17026 0.38406 0.42766 1.13228 0.85939 0.94261 0.89306 1.03601 1.29390 1.12026 0.23848 0.45974 0.29187 1.15947 0.83059 0.83028 0.85047 0.93058 1.18353 0.88029 0.10206 0.36772 0.05194 1.15933 0.83077 0.81916 0.81805 0.94967 1.11399 0.96377 0.07799 0.32059 0.12577 1.17444 0.81380 0.72665 0.71221 0.79440 0.86607 0.88748 0.10135 0.10004 0.16723 1.17435 0.81407 0.73297 0.66068 0.89366 0.92852 0.80450 0.14080 0.20361 0.11882 1.17435 0.81412 0.73519 0.63248 0.89195 0.93482 0.79888 0.10881 0.19356 0.11295 1.17416 0.81384 0.73671 0.35161 0.88600 0.88209 0.89299 0.10554 -0.09605 -0.06753 1.17437 0.81392 0.75814 0.36683 0.86909 0.89014 0.82175 -0.08098 -0.09399 0.18932 1.17435 0.81403 0.76389 0.32650 0.82622 0.84273 0.91947 -0.10009 0.13600 -0.12501 1.17439 0.81365 0.77059 0.35486 0.84982 0.90669 0.79685 0.11488 -0.01570 -0.04617 1.17440 0.81380 0.77229 0.34143 0.80322 0.92086 0.83095 0.15688 0.00161 0.04693 1.17440 0.81393 0.75298 0.55888 0.89924 0.93610 0.78094 0.05699 0.21990 0.20093 1.17429 0.81399 0.74682 0.54182 0.92726 0.82664 0.89338 0.04699 0.22311 0.12446 1.17435 0.81398 0.75251 0.51934 0.93289 0.90948 0.79243 0.11342 0.05153 0.19335 1.17430 0.81407 0.74703 0.52910 0.92225 0.82060 0.90538 0.01175 0.24696 0.19526 1.17412 0.81403 0.73110 0.54901 0.89243 0.90019 0.91413 0.29962 0.15220 0.16505 1.17420 0.81407 0.73789 0.56879 0.85951 0.89844 0.92281 0.23966 0.15484 0.19509 1.17442 0.81388 0.77674 0.30408 0.82748 0.77650 0.94808 0.10635 -0.02633 -0.07853 1.17427 0.81412 0.74586 0.51020 0.93089 0.89918 0.83070 0.15909 0.04609 0.24270 1.17427 0.81406 0.74350 0.53247 0.92075 0.82783 0.91114 0.05879 0.25454 0.16624 1.17432 0.81404 0.74781 0.55815 0.89397 0.93651 0.81197 0.04427 0.18649 0.21446 1.17432 0.81404 0.74725 0.55136 0.93380 0.81472 0.89368 0.11092 0.22764 0.13128 1.17444 0.81400 0.77899 0.29859 0.84819 0.89723 0.80353 -0.06411 -0.03237 0.15584 1.17439 0.81402 0.77411 0.29762 0.76551 0.85758 0.93784 -0.02952 0.14375 -0.06142 1.17433 0.81424 0.75105 0.68511 0.89256 0.94419 0.81248 0.14931 0.17898 0.13075 1.17432 0.81428 0.75148 0.68043 0.90418 0.88797 0.85981 0.15184 0.17530 0.13994 1.17432 0.81428 0.75146 0.68004 0.74304 0.95231 0.95745 0.08510 0.19977 0.18313 1.17432 0.81428 0.75111 0.67737 0.91993 0.95098 0.78239 0.19837 0.17693 0.09505 0.51298 0.31367 0.51431 0.24807 0.51115 0.24246 0.51298 0.26749 0.51678 0.26070 0.51368 0.21938 0.52061 0.22743 0.51467 0.21503 0.52153 0.23651 0.52028 0.22460 0.50942 0.21296 0.51938 0.23261 0.51934 0.23623 0.51415 0.22948 0.51540 0.23341 0.47561 0.16579 0.51541 0.25275 0.51770 0.26076 0.51496 0.24836 0.51748 0.26240 0.51403 0.23995 0.51735 0.26097 0.51712 0.26055 0.51427 0.24176 0.51695 0.25944 0.51786 0.26357 0.51741 0.26241 0.51515 0.24542</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.297891 -0.411902 -0.250530 -0.259928 -0.267623 -0.186927 -0.179088 -0.343675 -0.471979 -0.397096 0.320635 0.291419 0.421904 0.280129 0.137619 -0.394294 -0.318758 -0.253284 -0.366705 -0.591877 -0.565285 0.377327 -0.353100 -0.403577 -0.381986 -0.399013 0.325683 0.326120 -0.532997 -0.539560 -0.540901 -0.540745 0.173355 0.237626 0.246387 0.219533 0.222516 0.266936 0.251967 0.270300 0.241959 0.255123 0.277614 0.248008 0.244429 0.256376 0.251188 0.358597 0.231832 0.221540 0.236681 0.220116 0.246028 0.221677 0.222330 0.243971 0.223618 0.218568 0.220178 0.239432</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="376">1.13231 0.85937 0.94119 0.91022 0.96016 1.17638 1.30040 0.14104 0.38722 0.47915 1.13230 0.85941 0.94374 0.91141 1.05064 1.14613 1.25730 0.31683 0.29524 0.51437 1.13233 0.85936 0.94555 0.90253 1.08783 1.03072 1.31011 0.26750 0.24723 0.47775 1.13233 0.85936 0.94549 0.90189 1.03243 1.15609 1.24039 0.20906 0.36327 0.42384 1.13233 0.85937 0.94454 0.90259 1.12854 1.20514 1.09490 0.32158 0.40453 0.27788 1.15940 0.83076 0.81020 0.88620 1.00372 1.08107 0.92810 0.22797 0.38737 0.13623 1.15913 0.83105 0.80634 0.75292 1.02265 1.08554 0.97537 0.17906 0.24971 0.10394 1.17442 0.81383 0.73066 0.67369 0.75196 0.88065 0.91610 0.04409 0.07743 0.15959 1.17435 0.81403 0.73085 0.66713 0.92001 0.95787 0.74718 0.16873 0.22164 0.06208 1.17431 0.81421 0.73179 0.64121 0.82812 0.94492 0.86644 0.08658 0.16674 0.13604 1.17419 0.81391 0.73150 0.43009 0.89102 0.86434 0.88356 -0.12626 -0.11896 0.27944 1.17437 0.81404 0.75847 0.33730 0.91931 0.82302 0.83124 -0.21284 -0.06350 0.12424 1.17436 0.81409 0.76357 0.30727 0.83254 0.82832 0.92151 0.03818 -0.00804 -0.13954 1.17445 0.81373 0.76920 0.37282 0.83600 0.87931 0.81169 -0.08808 0.01816 0.19329 1.17446 0.81383 0.76708 0.37643 0.79857 0.94068 0.78592 0.05083 -0.03085 0.20117 1.17437 0.81401 0.74840 0.57436 0.91695 0.89068 0.81179 0.07675 0.18620 0.22267 1.17431 0.81405 0.74597 0.52998 0.86136 0.87819 0.89373 0.16103 0.14634 0.12697 1.17436 0.81399 0.75267 0.54579 0.95334 0.86011 0.81156 0.17635 0.05797 0.15752 1.17432 0.81409 0.74398 0.55603 0.86788 0.85453 0.91107 0.14768 0.13738 0.17425 1.17417 0.81407 0.73086 0.55688 0.92210 0.89026 0.87220 0.14927 0.10421 0.34301 1.17423 0.81410 0.73892 0.56081 0.91770 0.90777 0.84191 0.15366 0.16490 0.26824 1.17448 0.81393 0.77494 0.32610 0.96483 0.75795 0.80236 -0.15258 -0.03118 0.19376 1.17432 0.81412 0.74622 0.53053 0.93545 0.87156 0.83002 0.15007 0.08473 0.20917 1.17432 0.81406 0.74223 0.55823 0.86914 0.85472 0.91163 0.18362 0.15082 0.15776 1.17434 0.81406 0.74743 0.56921 0.90426 0.89825 0.82544 0.06249 0.18236 0.21061 1.17434 0.81406 0.74725 0.56125 0.85968 0.86497 0.90206 0.14606 0.19442 0.10604 1.17447 0.81402 0.77616 0.32145 0.93154 0.79850 0.79918 -0.11971 0.04020 0.13781 1.17443 0.81405 0.77037 0.32138 0.78802 0.81410 0.93850 0.06372 0.08759 -0.08384 1.17435 0.81429 0.74779 0.68903 0.71477 0.96088 0.95931 0.07873 0.20898 0.18542 1.17435 0.81432 0.74803 0.68469 0.74926 0.92635 0.95999 0.08611 0.20706 0.18670 1.17435 0.81432 0.74830 0.68754 0.69871 0.97327 0.96328 0.05974 0.22123 0.19719 1.17435 0.81433 0.74769 0.68364 0.90955 0.96724 0.75812 0.18069 0.21122 0.08905 0.51549 0.21829 0.51433 0.22926 0.51406 0.21188 0.51407 0.25587 0.51326 0.26036 0.51380 0.23844 0.51739 0.23518 0.51349 0.20945 0.51868 0.24109 0.51523 0.23387 0.50752 0.22319 0.51511 0.24191 0.51631 0.24723 0.51109 0.23404 0.51250 0.24367 0.44259 0.14149 0.51156 0.23371 0.51170 0.26704 0.51242 0.27367 0.51215 0.27086 0.51318 0.24211 0.51222 0.27196 0.51177 0.26783 0.51289 0.24059 0.51159 0.26585 0.51229 0.27452 0.51191 0.27114 0.51349 0.24507</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.287447 -0.427372 -0.260918 -0.264149 -0.271404 -0.451017 -0.165701 -0.222431 -0.463854 -0.390358 0.177153 0.494360 0.467738 0.219424 0.121878 -0.416163 -0.331930 -0.303655 -0.381224 -0.557026 -0.542242 0.375419 -0.346174 -0.416539 -0.388454 -0.370128 0.326378 0.311678 -0.533543 -0.536844 -0.537937 -0.535864 0.266223 0.256408 0.274057 0.230058 0.226380 0.247764 0.247427 0.277058 0.240222 0.250906 0.269294 0.242983 0.236463 0.254869 0.243839 0.415915 0.254737 0.221258 0.213908 0.216992 0.244702 0.215829 0.220400 0.246517 0.222558 0.213189 0.216954 0.241441</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">-4.90467404e-01 6.02104220e-01 1.45429546e-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">-1.2466 1.5304 0.3696</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0082</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.5422 -192.2164 -180.3834</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">34.2945 -4.2912 8.2884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.8385 -16.8357 -5.0028 34.2945 -4.2912 8.2884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.7899 12.0010 23.3229 -117.2389 100.4197 110.6460 -16.9233 53.2110 30.5101 -16.4337</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7688.8071 -10723.0337 -1878.8998 210.0774 -602.8476 389.7440 -783.8974 -741.8138 -1044.6056 -2868.7539 -1648.5605 -2146.7560 100.1099 -153.8570 -112.8805</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">-1453.139494</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.759E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.555E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.2363775,-12.5169438,-3.7194337,25.4971213,-3.1904079,6.1622197</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C25H28N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4904674 0.6021042 0.1454295</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="-2.0678804"
                        y3="-1.83943449"
                        z3="-0.25376847">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000060816 -0.000032195 0.000017227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000062454 -0.000111646 0.000038730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001336 0.000028499 -0.000002972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010832 -0.000009298 -0.000019175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010557 -0.000013426 0.000003539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007232 0.000054751 -0.000107124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032779 0.000034510 -0.000066679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030917 -0.000111640 0.000096865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008465 0.000021682 0.000019929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023608 -0.000017658 0.000018774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040938 0.000068588 -0.000013180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000060054 0.000036555 0.000019244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020027 -0.000013539 0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020835 -0.000005193 0.000015181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042471 -0.000001533 -0.000024678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045884 -0.000019546 -0.000026211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008922 -0.000009764 0.000014079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003454 0.000050445 0.000024927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005797 0.000006193 -0.000020417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021203 0.000010793 -0.000013795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012564 0.000024145 0.000001478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028036 -0.000046487 0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004378 0.000029902 0.000017275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007369 -0.000002971 0.000002710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000033404 -0.000026968 -0.000015765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007380 -0.000010923 -0.000011296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000039881 0.000014829 0.000013746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018678 0.000017928 0.000005433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000040613 -0.000014373 -0.000017296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005811 -0.000008357 -0.000002029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004434 0.000005032 0.000004130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006659 0.000003212 0.000001904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000018877 0.000001332 -0.000010122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004532 -0.000003303 -0.000005491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006372 0.000003570 -0.000005001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005694 0.000007938 0.000004584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010573 0.000008086 -0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000008500 0.000003633 0.000002097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000009553 0.000001458 -0.000004409</array>
                     </property>
                     <property dictRef="cc:force">
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               <bondArray>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
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                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a16 a38" order="S"/>
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                  <bond atomRefs2="a20 a22" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
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                  <bond atomRefs2="a31 a56" order="S"/>
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                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.27789999999965</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278990</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Mar-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">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H28N2O5)]</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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                        y3="-1.83943"
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                        y3="-2.72493"
                        z3="-0.2328"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.26052"
                        y3="-6.41746"
                        z3="-0.78791"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.17915"
                        y3="4.02287"
                        z3="2.48729"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.57831"
                        y3="3.71351"
                        z3="-0.14179"/>
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                        x3="1.92726"
                        y3="-0.32983"
                        z3="-0.42506"/>
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                        x3="-0.24814"
                        y3="0.1729"
                        z3="-1.17125"/>
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                        id="a8"
                        x3="0.47402"
                        y3="-0.68131"
                        z3="-0.18474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98494"
                        y3="-0.18486"
                        z3="-1.92945"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.64207"
                        y3="0.49205"
                        z3="-2.31055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.28301"
                        y3="-2.20826"
                        z3="-0.35638"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.47218"
                        y3="0.80478"
                        z3="0.32066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.34416"
                        y3="1.00659"
                        z3="-0.87003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0239"
                        y3="-2.76524"
                        z3="-0.41167"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.37728"
                        y3="-3.14122"
                        z3="-0.36954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.87706"
                        y3="0.86581"
                        z3="0.46568"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.0002"
                        y3="1.0010"
                        z3="0.39502"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.67474"
                        y3="1.82655"
                        z3="0.90066"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.83685"
                        y3="1.91691"
                        z3="-1.85718"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.26659"
                        y3="-4.15033"
                        z3="-0.56978"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.15853"
                        y3="-4.5294"
                        z3="-0.51797"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.15181"
                        y3="-5.02388"
                        z3="-0.6317"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.49359"
                        y3="1.92247"
                        z3="1.17037"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.06902"
                        y3="1.88103"
                        z3="0.67462"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.27871"
                        y3="2.87437"
                        z3="1.61866"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.90239"
                        y3="2.79115"
                        z3="-1.58085"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.68785"
                        y3="2.93121"
                        z3="1.75515"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.52272"
                        y3="2.79043"
                        z3="-0.3102"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.44631"
                        y3="-2.29005"
                        z3="-0.42998"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.60333"
                        y3="-6.98419"
                        z3="-0.90464"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.63021"
                        y3="4.1213"
                        z3="2.66071"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.22273"
                        y3="3.75119"
                        z3="1.16856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.19667"
                        y3="-0.38638"
                        z3="0.8430"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.86256"
                        y3="0.4115"
                        z3="-2.21846"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.06819"
                        y3="-1.19368"
                        z3="-2.3677"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.25768"
                        y3="0.10301"
                        z3="-3.27325"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.76208"
                        y3="1.59073"
                        z3="-2.40281"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.49485"
                        y3="0.0677"
                        z3="0.03806"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.71694"
                        y3="0.27444"
                        z3="1.15981"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.58581"
                        y3="1.82548"
                        z3="0.78995"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.40044"
                        y3="1.93078"
                        z3="-2.86029"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.28778"
                        y3="-4.53149"
                        z3="-0.61891"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.01299"
                        y3="-5.20868"
                        z3="-0.5359"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.58287"
                        y3="1.93582"
                        z3="1.2693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.53722"
                        y3="1.83811"
                        z3="1.66323"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.6753"
                        y3="3.66668"
                        z3="2.07161"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.27027"
                        y3="3.48241"
                        z3="-2.34568"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.63471"
                        y3="-1.67128"
                        z3="-0.18091"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.05429"
                        y3="-1.37874"
                        z3="-0.32648"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.59956"
                        y3="-2.72991"
                        z3="-1.43439"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.73572"
                        y3="-3.02488"
                        z3="0.34741"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.13811"
                        y3="-6.58165"
                        z3="-1.78761"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.44885"
                        y3="-8.06636"
                        z3="-1.02887"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-2.20346"
                        y3="-6.79828"
                        z3="0.00816"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.14766"
                        y3="4.21024"
                        z3="1.68546"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.78767"
                        y3="5.03747"
                        z3="3.24832"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.02982"
                        y3="3.24967"
                        z3="3.21491"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-5.70574"
                        y3="2.78367"
                        z3="1.41366"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.50135"
                        y3="4.01225"
                        z3="1.96876"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.98996"
                        y3="4.53633"
                        z3="1.09279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a32 a59" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
               </bondArray>
               <formula concise="C25H28N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">408.27789999999965</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/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/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-2335.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=000278990-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278990</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000207 0.000062 0.039189 0.013778</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">-8.015747e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3229.0785379047</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H28N2O5</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="2.408496"
                                 y3="1.248862"
                                 z3="-0.489325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.293006"
                                 y3="-3.425811"
                                 z3="0.112499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.873348"
                                 y3="-2.28727"
                                 z3="-0.516575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.922109"
                                 y3="-2.098899"
                                 z3="-1.035997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.540993"
                                 y3="5.864232"
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                           <atom elementType="H"
                                 id="a38"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.06115"
                                 y3="1.72681"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.143041"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.5837"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.34319"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                           </atom>
                           <atom elementType="H"
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                                 x3="-4.511523"
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                           </atom>
                           <atom elementType="H"
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                           </atom>
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                           </atom>
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                                 id="a55"
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                           </atom>
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                                 id="a59"
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                           </atom>
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                                 id="a60"
                                 x3="-2.000018"
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                                 z3="-1.267012">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a32 a59" order="S"/>
                           <bond atomRefs2="a32 a60" order="S"/>
                        </bondArray>
                        <formula concise="C25H28N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">408.27789999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H28N2O5/c1-29-19-9-5-17(6-10-19)26-13-14-27(18-7-11-20(30-2)12-8-18)25(26)24-22(28)15-21(31-3)16-23(24)32-4/h5-12,15-16,25,28H,13-14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,30,29,16,18,17,19,23,25,24,26,9,10,21,20,12,13,27,28,22,15,14,11,8,6,7,2,4,5,3,1/E:(1,2)(5,6,7,8)(9,10,11,12)(13,14)(17,18)(19,20)(26,27)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:60OOOOONNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s7s9;s8;s6;s7;s1s11;s2s11;s12;s13;s12;s13;s14;s15;s3s20s21;s16;s17;s18;s19;s4s23s25;s5s24s26;s1;s3;s4;s5;s8;s9;s9;s10;s10;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s2;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1345916 0.0998695 0.0629002</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= 30876 NPrTT= 157836 LenC2= 24538 LenP2D= 73086.</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= 376 RedAO= T EigKep= 2.88D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 349 349 349 350 350 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.72639042640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1452.85327634344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126885917040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.08403153404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230755190600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.08846821447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004436680424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13580284269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047334628224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13878395520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002981112506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13903071729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246762094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13910535711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074639823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13928304810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177690986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935130047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068252375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13934242144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008879035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935262662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010205182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935303158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935303385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935303422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935303431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1453.13935303427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1453.13935303</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.446122315303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.848075145400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.719734939158e+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=      447934 IEndB=      447934 NGot=   939524096 MDV=   939234555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234555 LenY=   939092738</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523116 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 900000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 7.19D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 2.15D+02 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 9.01D-01 8.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 4.33D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 5.64D-08 2.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 6.77D-12 2.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 4.42D-15 3.80D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 892 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 320.09 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">377.473 -9.991 372.572 6.010 -19.246 210.237</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">593.462 -39.550 690.890 16.733 -52.695 401.855</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">PT13471.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T09:42:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.79612 -18.78487 -18.78258 -18.77905 -18.73860 -14.03744 -14.01280 -9.98177 -9.96883 -9.95953 -9.95506 -9.95444 -9.95075 -9.94615 -9.94588 -9.94569 -9.94515 -9.94315 -9.94093 -9.93611 -9.93603 -9.91474 -9.91439 -9.91159 -9.90858 -9.89822 -9.89817 -9.89460 -9.89357 -9.89345 -9.89060 -9.87502 -0.97178 -0.96304 -0.95784 -0.95327 -0.93212 -0.90389 -0.83267 -0.77897 -0.76151 -0.75586 -0.70896 -0.70099 -0.68817 -0.67790 -0.67171 -0.66806 -0.65613 -0.64440 -0.64073 -0.62444 -0.61344 -0.58240 -0.57345 -0.55991 -0.54582 -0.53565 -0.52758 -0.52378 -0.51371 -0.49752 -0.48283 -0.47898 -0.47209 -0.46231 -0.44988 -0.44270 -0.42961 -0.42797 -0.42295 -0.41899 -0.41622 -0.41288 -0.40953 -0.40453 -0.40379 -0.40287 -0.39721 -0.38887 -0.38577 -0.38066 -0.37613 -0.37412 -0.37057 -0.36524 -0.36211 -0.36170 -0.35510 -0.34717 -0.34338 -0.34108 -0.33582 -0.33218 -0.33003 -0.32388 -0.31797 -0.30315 -0.30156 -0.29526 -0.29014 -0.28707 -0.28414 -0.28007 -0.27620 -0.26968 -0.26310 -0.23544 -0.22397 -0.21969 -0.21760 -0.21282 -0.18807 -0.17484 -0.17125 -0.14977</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="260">-0.04692 -0.03381 -0.02872 -0.01519 -0.00559 -0.00101 0.03985 0.04509 0.05122 0.05299 0.06121 0.06771 0.07805 0.08711 0.08902 0.08949 0.09245 0.09680 0.09943 0.10071 0.10602 0.10882 0.11187 0.11812 0.12277 0.12936 0.13358 0.13838 0.14654 0.14890 0.15248 0.15596 0.15975 0.16299 0.16480 0.16729 0.17107 0.17358 0.17411 0.17505 0.17804 0.17923 0.18296 0.18433 0.19012 0.19215 0.19494 0.19907 0.20626 0.20812 0.21409 0.21461 0.22138 0.22781 0.22991 0.23334 0.23808 0.23994 0.24292 0.24942 0.25089 0.25682 0.26067 0.26837 0.27707 0.28696 0.28952 0.29118 0.29380 0.29766 0.30004 0.30164 0.30328 0.30574 0.31121 0.31442 0.31586 0.31650 0.32068 0.33044 0.33400 0.33876 0.34386 0.34667 0.35230 0.35812 0.36358 0.36587 0.36965 0.37207 0.37664 0.38267 0.38344 0.38889 0.39256 0.39472 0.40236 0.40526 0.40862 0.41476 0.41778 0.42115 0.42267 0.42690 0.43198 0.43379 0.43696 0.43963 0.44054 0.44533 0.44889 0.45409 0.45491 0.46190 0.47197 0.47604 0.47886 0.48092 0.49128 0.49829 0.50460 0.51972 0.53077 0.54058 0.54482 0.55160 0.56000 0.57326 0.57646 0.58649 0.59164 0.59785 0.60257 0.60928 0.62030 0.62167 0.63481 0.63785 0.65276 0.65739 0.67262 0.67843 0.69206 0.70098 0.71312 0.72041 0.73549 0.74024 0.74969 0.75637 0.78243 0.78657 0.78925 0.79548 0.79992 0.80359 0.80579 0.82899 0.84356 0.85836 0.86139 0.87602 0.87799 0.88838 0.89860 0.90486 0.92200 0.93219 0.94161 0.95050 0.95598 0.95972 0.96171 0.97518 0.98857 0.99371 1.00786 1.01835 1.02625 1.03705 1.04106 1.04451 1.04761 1.04931 1.05469 1.05614 1.06042 1.06546 1.07251 1.07869 1.08610 1.08834 1.09571 1.09690 1.11795 1.11929 1.12164 1.13262 1.14393 1.15664 1.16860 1.18743 1.20161 1.20735 1.22101 1.23725 1.23857 1.25384 1.27133 1.28073 1.31344 1.33986 1.34482 1.37875 1.38721 1.40365 1.43644 1.45736 1.47729 1.51228 1.54024 1.61113 1.64531 1.74806 1.78928 1.80785 1.84878 1.85372 22.28784 22.31422 22.35348 22.50888 22.51527 22.52003 22.52292 22.52665 22.55236 22.56061 22.57256 22.57706 22.59329 22.61113 22.62542 22.64518 22.65249 22.66965 22.71600 22.73112 22.73784 22.74987 22.78590 22.79695 22.81338 31.57602 31.61229 41.54515 41.55606 41.57275 41.59577 41.61446</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.287623 -0.427390 -0.260951 -0.264154 -0.271445 -0.450986 -0.165639 -0.222488 -0.463667 -0.390793 0.177175 0.494530 0.467999 0.219874 0.121739 -0.416158 -0.331831 -0.303813 -0.381362 -0.557295 -0.542368 0.375626 -0.345982 -0.416515 -0.388486 -0.370155 0.326255 0.311769 -0.533510 -0.536786 -0.537861 -0.535792 0.266243 0.256328 0.274051 0.230177 0.226408 0.247762 0.247328 0.277046 0.240200 0.250931 0.269315 0.242953 0.236427 0.254859 0.243854 0.415910 0.254691 0.221271 0.213935 0.216968 0.244689 0.215808 0.220384 0.246499 0.222542 0.213155 0.216929 0.241418</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.287623 -0.011480 -0.260951 -0.264154 -0.271445 -0.450986 -0.165639 0.043754 0.066713 0.065792 0.177175 0.494530 0.467999 0.219874 0.121739 -0.168396 -0.084503 -0.026766 -0.141162 -0.306364 -0.273053 0.375626 -0.103029 -0.180088 -0.133627 -0.126301 0.326255 0.311769 0.156386 0.140679 0.151566 0.135711</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">-3.72762027e-01 6.88083857e-01 -1.10853408e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.77473162e+02 -9.99082387e+00 3.72572182e+02 6.00999184e+00 -1.92462078e+01 2.10237222e+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">-9.8209 -4.2603 -0.0005 -0.0003 0.0001 4.4059 20.0836 25.6225 28.2863</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">20.0467 25.5985 28.1747 39.6402 45.8397 54.7677 64.4306 76.9713 88.1719 93.5012 107.3167 120.2132 128.2817 135.9004 149.7799 167.0755 172.5918 183.9635 198.5341 208.5221 219.5284 225.6418 226.2464 243.4778 246.5057 249.0795 268.9640 271.1895 299.0868 310.5929 346.4670 366.9291 369.3260 385.9162 413.4537 418.0046 419.3135 425.1089 436.4901 455.1467 500.2536 503.6054 520.4137 524.9110 546.9067 558.6645 571.3447 587.1592 592.0822 622.2027 628.4512 634.0959 636.9489 701.3117 711.5020 714.1904 717.0138 740.6143 763.8014 777.9491 782.5189 790.2998 809.8183 812.3017 826.9492 841.6507 843.4680 854.5828 880.6899 897.2694 907.6600 913.4643 935.1216 936.0187 937.7765 950.0960 968.4706 975.1665 986.6156 988.2610 1000.1046 1003.9345 1024.0735 1033.8809 1075.4918 1099.3327 1109.9361 1110.9032 1112.7020 1112.8754 1114.0411 1121.2675 1131.3997 1137.9927 1143.5648 1151.9730 1157.6815 1158.9638 1159.4060 1169.2400 1180.1216 1182.6683 1186.5837 1204.6573 1213.8864 1225.7144 1231.5232 1238.4916 1291.3646 1302.7769 1308.7816 1314.7234 1315.7911 1318.7480 1331.5216 1353.6572 1368.9344 1372.2298 1374.9526 1408.2187 1422.1008 1428.8357 1430.2000 1436.6624 1437.0648 1437.7333 1451.1275 1464.2120 1465.7631 1466.7674 1468.8394 1471.3455 1472.3840 1473.3729 1474.6308 1475.6651 1491.9274 1499.0917 1510.6874 1531.1246 1572.0743 1582.3785 1595.8140 1622.8342 1632.1099 1636.6590 2491.2639 2947.5840 2952.9166 2955.3304 2957.0509 2958.9862 3006.4657 3021.3504 3029.9637 3038.0579 3038.5637 3043.8233 3046.7002 3116.6382 3118.1910 3118.6256 3119.9858 3125.8935 3134.4316 3144.8756 3145.1921 3145.6262 3165.4022 3166.8072 3169.3061 3177.1934 3184.9443 3190.5155</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">4.8977 5.1502 4.9082 3.6672 4.4022 3.6348 3.8118 3.4543 3.6596 3.1887 4.5451 4.2851 3.3057 4.4347 4.1551 3.6016 3.5862 2.3174 3.7018 4.1898 1.7961 1.5219 2.6302 1.7177 2.0815 1.6001 2.6461 1.7053 3.9811 3.8318 5.4363 5.3432 5.8948 5.3464 4.6534 3.2131 3.2472 4.8959 4.4495 4.1896 6.1650 3.6334 3.8170 3.0497 2.9056 4.5289 6.4406 4.8493 3.6493 3.8594 5.8972 5.5410 4.9545 4.0106 3.5478 2.8449 3.0270 3.9706 5.3740 2.0726 2.5625 1.6972 1.6120 1.3583 5.2118 1.6535 1.9588 3.0779 2.2001 6.0020 1.5681 2.8086 1.5161 4.6785 1.4269 3.6484 1.4119 2.7479 4.8744 8.2279 2.6948 3.1964 3.2771 3.6609 6.2083 2.6491 1.2595 1.2620 1.2605 1.2666 1.7343 1.3617 2.5557 2.0835 1.1816 1.6084 1.3549 1.3364 1.6346 1.8349 1.2561 1.3093 1.2794 1.5921 1.5464 1.9185 1.9088 2.4752 1.5215 1.7544 1.3360 2.0141 1.3864 1.7128 1.5470 2.7185 5.5990 5.2335 4.5475 2.6752 3.4209 2.3662 1.6477 1.2666 1.2597 1.3218 2.0060 1.0507 1.0512 1.0500 1.0532 1.0947 1.0776 1.0858 1.0785 1.0569 1.1441 2.2404 2.2684 2.2098 7.1406 7.0134 3.4875 6.6749 5.6323 5.6538 1.0685 1.0335 1.0331 1.0337 1.0580 1.0331 1.1029 1.0851 1.1033 1.0646 1.1035 1.1034 1.1040 1.0984 1.1050 1.0996 1.0988 1.0991 1.0894 1.0877 1.0888 1.0876 1.0944 1.0959 1.0961 1.0937 1.0898 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0012 0.0020 0.0023 0.0034 0.0055 0.0064 0.0093 0.0121 0.0168 0.0164 0.0308 0.0365 0.0321 0.0483 0.0549 0.0592 0.0629 0.0462 0.0860 0.1073 0.0510 0.0457 0.0793 0.0600 0.0745 0.0585 0.1128 0.0739 0.2098 0.2178 0.3845 0.4239 0.4737 0.4691 0.4687 0.3308 0.3364 0.5213 0.4995 0.5114 0.9090 0.5429 0.6091 0.4951 0.5120 0.8328 1.2387 0.9850 0.7537 0.8803 1.3723 1.3127 1.1843 1.1622 1.0582 0.8550 0.9169 1.2832 1.8472 0.7391 0.9245 0.6246 0.6229 0.5280 2.0999 0.6901 0.8210 1.3244 1.0054 2.8470 0.7611 1.3808 0.7811 2.4150 0.7393 1.9404 0.7802 1.5396 2.7955 4.7346 1.5881 1.8981 2.0249 2.3056 4.2310 1.8863 0.9142 0.9176 0.9195 0.9243 1.2682 1.0087 1.9275 1.5897 0.9104 1.2575 1.0699 1.0576 1.2946 1.4780 1.0307 1.0790 1.0613 1.3613 1.3426 1.6982 1.7057 2.2369 1.4949 1.7544 1.3483 2.0511 1.4142 1.7550 1.6159 2.9349 6.1820 5.8062 5.0652 3.1257 4.0762 2.8462 1.9857 1.5403 1.5327 1.6098 2.4889 1.3272 1.3307 1.3310 1.3388 1.3963 1.3764 1.3887 1.3817 1.3560 1.5004 2.9664 3.0502 3.0523 10.3975 10.3466 5.2328 10.3572 8.8397 8.9229 3.9072 5.2907 5.3077 5.3193 5.4506 5.3295 5.8736 5.8361 5.9679 5.7893 6.0027 6.0232 6.0377 6.2863 6.3300 6.3011 6.3020 6.3278 6.3062 6.3381 6.3458 6.3406 6.4606 6.4756 6.4868 6.5050 6.5136 6.5517</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">2.1696 1.0252 0.2657 0.4265 1.7602 1.3438 2.3830 1.5870 9.2512 5.5754 0.9000 4.9434 0.4996 0.9307 1.0452 0.9414 0.4476 1.7147 2.0120 1.6490 1.9440 3.9513 2.3182 0.5818 1.3875 4.5791 6.2070 0.0735 1.5784 8.6597 3.3466 5.9700 2.0068 4.6437 6.1828 0.6540 0.5743 14.5752 4.0929 1.7017 9.2985 16.9940 12.4178 8.2056 14.2798 2.2117 4.4207 41.8619 6.3600 9.6842 0.6118 1.2360 1.9626 65.0262 0.8774 27.8524 9.7110 19.5348 4.8882 14.5167 13.9262 18.1831 71.6215 26.8819 53.6310 33.9745 67.5521 31.8714 8.3891 16.8967 7.6987 35.1747 1.6216 0.2227 2.2004 23.3476 3.2490 2.2613 17.6750 52.8687 35.4238 51.4430 38.3877 15.7813 151.1773 18.4989 0.2341 0.9261 0.1707 0.2897 1.6982 11.2643 204.7280 127.7023 72.2465 32.0747 1.9879 6.1135 22.4009 50.4517 98.6012 47.6572 30.8334 122.6712 19.8996 134.2886 199.1557 103.5696 23.5873 23.7580 1.2914 22.5956 13.0975 8.0486 33.3982 98.7163 6.0107 48.7119 8.1087 109.0273 8.0351 16.4211 28.1884 24.1194 31.7934 2.4467 71.7462 11.9406 5.4169 13.7906 18.4304 101.2932 1.9153 48.1422 82.0808 48.5810 77.0422 243.5787 339.9432 74.0817 2.1618 4.2636 211.3320 51.5939 336.5361 191.4829 1806.1494 84.5384 35.7798 118.7917 39.4269 71.1169 22.6769 16.2909 55.9778 29.1971 50.6676 42.2392 48.1398 35.5862 22.4742 20.6748 24.4163 26.9006 7.3002 16.0172 17.8649 0.4046 8.4003 14.8156 6.0542 8.7241 5.0278 0.7342</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="60">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
