<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="S"
                        id="a1"
                        x3="5.6657"
                        y3="1.0629"
                        z3="-0.4773"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.8489"
                        y3="1.7019"
                        z3="-1.0227"/>
                  <atom elementType="O" id="a3" x3="5.5623" y3="0.7932" z3="0.9431"/>
                  <atom elementType="O" id="a4" x3="1.2728" y3="2.1094" z3="2.7203"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.1693"
                        y3="-0.0286"
                        z3="-0.8495"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.7083"
                        y3="0.7228"
                        z3="1.2802"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.2784"
                        y3="1.9107"
                        z3="-1.0455"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.0845"
                        y3="-1.2652"
                        z3="-0.2087"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-6.0889"
                        y3="-0.3679"
                        z3="-2.8435"/>
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                        x3="5.4674"
                        y3="-0.4792"
                        z3="-1.3416"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8533"
                        y3="0.0488"
                        z3="0.7755"/>
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                        id="a12"
                        x3="6.5930"
                        y3="-1.4476"
                        z3="-1.0124"/>
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                        x3="-2.8530"
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                        x3="-1.9703"
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                        x3="-3.9669"
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                        z3="-0.3622"/>
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                        y3="-2.7637"
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                        x3="-3.1186"
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                        z3="0.4228"/>
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                        z3="-1.0150"/>
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                        y3="-3.4666"
                        z3="1.7371"/>
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                        x3="-2.2599"
                        y3="-4.0915"
                        z3="1.2307"/>
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                        x3="-6.1458"
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                        z3="-1.5384"/>
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                        x3="1.6205"
                        y3="1.1932"
                        z3="3.7560"/>
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                        z3="-2.4130"/>
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                        z3="-2.0645"/>
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                        z3="-2.2054"/>
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                        z3="2.0035"/>
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                        id="a52"
                        x3="-5.6671"
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                        z3="-1.7043"/>
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                        id="a53"
                        x3="-3.7011"
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                        z3="-0.8468"/>
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                        id="a54"
                        x3="-0.3626"
                        y3="-4.0473"
                        z3="2.2435"/>
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                        id="a55"
                        x3="-2.3841"
                        y3="-5.1649"
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                        y3="1.0095"
                        z3="3.7565"/>
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                        id="a57"
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                        y3="0.2488"
                        z3="3.6391"/>
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                        id="a58"
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                        z3="4.7148"/>
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                        id="a59"
                        x3="-6.8822"
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                        z3="-3.2615"/>
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                        id="a60"
                        x3="-5.2615"
                        y3="-0.2588"
                        z3="-3.4213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a9 a59" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C 25 H 26 N 4 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.35689999999965</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/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,34,16,12,31,32,30,26,22,29,28,25,24,10,23,19,14,13,21,18,17,20,11,15,33,9,8,6,7,5,2,3,4,1/E:(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,30.1,31.1,32.1/rA:60SO1O1OO1NNN2NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s6;s10;s11;s11;s8s13;s12;s6;s8s14;s7;s4s17;s15;s13;s19s20;s17;s19s24;s14;s16;s18;s21;s22s29;s26;s28s31;s5s9s21;s4;s10;s10;s12;s12;s16;s16;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s32;s34;s34;s34;s9;s9;/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-10205.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=000050347.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000050347</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">32 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 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</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 1 1 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 26 26 27 27 27 28 28 29 29 30 31 31 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 7 10 20 34 33 11 17 41 19 42 15 18 33 59 60 12 35 36 13 14 16 37 38 15 22 18 26 21 27 39 40 20 24 28 23 25 23 29 33 30 43 44 25 45 46 31 47 48 49 50 32 51 30 52 53 32 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.4511 1.4495 1.7223 1.7789 1.3633 1.4258 1.2411 1.4213 1.4011 1.0158 1.4276 1.029 1.347 1.3471 1.3897 1.0145 1.0151 1.5209 1.0946 1.0941 1.3986 1.3985 1.5274 1.0968 1.0969 1.4052 1.4059 1.4051 1.4058 1.3923 1.5203 1.0963 1.0962 1.4003 1.4003 1.3924 1.3949 1.3948 1.3949 1.3972 1.459 1.3916 1.0868 1.0875 1.3949 1.087 1.087 1.3917 1.0869 1.0946 1.0945 1.0948 1.397 1.0886 1.389 1.087 1.0857 1.3891 1.0856 1.086 1.0946 1.0944 1.0933</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">2 2 2 3 3 7 20 11 11 17 1 1 19 15 33 33 59 1 1 1 12 12 35 6 6 13 10 10 10 16 16 37 11 11 15 11 11 18 8 8 13 12 12 12 27 27 39 6 6 20 8 8 14 7 7 23 4 4 17 15 15 29 13 13 30 19 19 20 17 17 25 19 19 24 14 14 31 16 16 16 48 48 49 18 18 32 21 21 30 22 22 29 26 26 32 28 28 31 5 5 9 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 7 10 7 10 10 34 17 41 41 19 42 42 18 59 60 60 12 35 36 35 36 36 13 14 14 16 37 38 37 38 38 15 22 22 18 26 26 13 21 21 27 39 40 39 40 40 20 24 24 14 28 28 23 25 25 17 23 23 29 33 33 30 43 43 20 44 44 25 45 45 24 46 46 31 47 47 48 49 50 49 50 50 32 51 51 30 52 52 29 53 53 32 54 54 31 55 55 9 21 21 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">120.558 108.4226 106.859 110.9423 107.8707 100.1745 116.994 132.3068 112.7851 114.8747 118.2008 115.0844 113.8979 120.0917 120.9625 122.0933 116.9442 111.365 107.5014 107.7677 110.7981 109.9879 109.3285 119.721 119.7068 120.5723 111.293 109.7644 109.9405 109.6165 109.5394 106.5723 117.7742 121.7789 120.4469 117.778 121.7774 120.4446 121.8925 120.0634 118.0442 111.5016 109.8568 109.8794 109.2256 109.0552 107.2196 120.9962 119.7651 119.2387 121.8914 120.0617 118.0469 120.0169 119.9813 120.0018 120.5302 119.0954 120.3744 121.6606 120.5572 117.7822 120.3779 122.0232 117.5982 120.0053 120.4535 119.536 120.3861 121.3402 118.2738 119.9938 120.635 119.3712 120.3795 122.0251 117.5949 111.0136 110.2597 110.9969 108.0773 108.306 108.0809 121.6629 119.7663 118.5708 119.9593 120.6962 119.3445 119.5111 120.2327 120.2561 119.5085 120.2411 120.2504 119.9576 119.9398 120.1025 121.2012 121.2363 117.5562 110.3997 110.884 108.2453 110.0052 108.6281 108.6118</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="151">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 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 34 34 20 20 20 17 17 41 41 11 11 41 41 1 1 42 42 18 18 15 15 59 59 60 60 1 1 1 35 35 35 36 36 36 6 6 14 14 6 6 13 13 10 10 10 37 37 37 38 38 38 11 11 22 22 11 11 15 15 11 11 26 26 11 11 18 18 8 8 13 13 12 12 12 39 39 39 40 40 40 6 6 24 24 6 6 20 20 8 8 14 14 7 7 25 25 7 7 23 23 4 4 17 17 15 15 33 33 15 15 29 29 13 13 43 43 17 17 45 45 14 14 47 47 18 18 51 51 21 21 52 52 26 26 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 34 34 34 11 11 11 11 17 17 17 17 19 19 19 19 15 15 18 18 33 33 33 33 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 22 22 22 22 18 18 18 18 26 26 26 26 21 21 21 21 27 27 27 27 27 27 27 27 27 20 20 20 20 24 24 24 24 28 28 28 28 23 23 23 23 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 25 25 25 25 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">19 42 19 42 19 42 12 35 36 12 35 36 12 35 36 17 23 56 57 58 13 14 13 14 20 24 20 24 23 25 23 25 13 21 14 28 5 21 5 21 16 37 38 16 37 38 16 37 38 15 22 15 22 18 26 18 26 27 39 40 27 39 40 27 39 40 8 21 8 21 30 43 30 43 8 28 8 28 31 47 31 47 29 33 29 33 48 49 50 48 49 50 48 49 50 4 23 4 23 25 45 25 45 32 51 32 51 20 44 20 44 24 46 24 46 19 44 19 44 30 52 30 52 5 9 5 9 29 53 29 53 19 46 19 46 32 54 32 54 31 55 31 55 22 53 22 53 28 55 28 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-169.028 51.6359 -34.5002 -173.8363 79.235 -60.1011 67.0611 -54.4818 -172.2228 -63.9255 174.5316 56.7906 -179.992 58.4652 -59.2759 89.9937 -89.9923 62.8917 -59.2865 -178.329 -89.9457 90.0371 87.7941 -92.223 179.9691 -0.041 2.2659 -177.7441 70.6424 -109.3583 -149.5609 30.4383 0.0053 179.9977 -0.0007 179.9906 -0.4848 -179.5824 179.5228 0.4252 -179.1916 59.2803 -57.6411 -59.5869 178.885 61.9637 61.4041 -60.124 -177.0453 179.9861 -0.0225 0.0034 179.9948 -179.9819 0.03 0.0008 -179.9873 -178.4221 60.3421 -57.3861 -56.8079 -178.0437 64.2282 59.794 -61.4418 -179.1699 -0.0065 -179.9991 -179.998 0.0094 179.999 -0.3015 -0.0098 179.6897 -0.0023 -179.9938 179.986 -0.0055 179.9956 0.2618 0.0078 -179.726 -179.9998 -0.004 -0.0071 179.9887 60.3332 -179.9234 -60.1863 -178.0643 -58.3209 61.4162 -61.1825 58.5609 178.298 -0.002 179.9837 -179.992 -0.0063 -179.9996 -0.0212 -0.0095 179.969 -179.9876 0.0049 0.0041 179.9966 179.9909 0.8217 -0.0084 -179.1775 179.9934 0.0865 -0.0073 -179.9142 -179.9988 -0.822 0.0152 179.192 0.0051 -179.9604 -179.9908 0.0437 90.9065 -89.9962 -89.0975 89.9998 0.0076 179.924 -179.7049 0.2115 0.0163 179.9244 -179.9628 -0.0547 -0.0084 -179.9374 179.7369 -0.1921 -0.0048 179.9808 -179.9974 -0.0118 -0.0052 -179.9216 179.9608 0.0444 0.0069 -179.9787 179.9359 -0.0498</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">331</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= 33930 NPrTT= 172782 LenC2= 25355 LenP2D= 74421.</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= 400 RedAO= T EigKep= 3.26D-04 NBF= 400</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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"
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                     <array cmlx:templateRef="junk"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="321">3.07466 3.08147 3.88936 3.71760 2.65520 2.77788 2.40927 2.66404 2.65521 1.93914 2.66701 1.96502 2.59494 2.58718 2.59325 1.92601 1.96713 2.88783 2.08367 2.08473 2.71650 2.70731 2.93315 2.09038 2.09163 2.76184 2.71393 2.75246 2.71828 2.74902 2.91857 2.09436 2.09504 2.71766 2.68071 2.71895 2.70055 2.69519 2.64155 2.64157 2.88042 2.63221 2.06972 2.06368 2.65895 2.06562 2.07256 2.63123 2.06573 2.08930 2.08810 2.08914 2.62887 2.06804 2.69589 2.07028 2.06888 2.71410 2.06967 2.06991 2.08982 2.08857 2.07746 2.11312 1.85835 1.87858 1.83488 1.85623 1.91829 2.05192 2.26325 2.04225 1.96516 1.98509 1.78018 1.98390 2.08686 2.06268 2.04601 2.17449 1.91229 1.79019 1.81153 1.99495 1.98422 1.95029 2.06038 2.13729 2.08388 1.93743 1.91152 1.91592 1.91497 1.91035 1.87251 2.07244 2.12961 2.08088 2.05106 2.16277 2.06746 2.11963 2.08897 2.07445 1.94715 1.91343 1.91218 1.91307 1.91347 1.86262 2.02440 2.19124 2.06559 2.14971 2.05579 2.07707 2.04584 2.15639 2.08027 1.98112 2.18176 2.11973 2.07977 2.18835 2.01506 2.10443 2.09334 2.08491 2.08921 2.06024 2.13374 2.10379 2.08910 2.09029 2.10615 2.09025 2.08598 2.10982 2.08288 2.09036 1.93815 1.93899 1.93793 1.88331 1.88055 1.88247 2.10855 2.05063 2.12381 2.12650 2.03861 2.11792 2.09866 2.09684 2.08758 2.10292 2.09378 2.08642 2.09710 2.09771 2.08813 2.15333 2.10260 2.02725 1.93307 1.93182 1.83684 1.91597 1.92199 1.92300 3.01717 0.87380 -1.00394 3.13587 0.98729 -1.15607 1.41479 -0.71078 -2.74338 -0.87376 -2.99933 1.25126 -2.85129 1.30633 -0.72626 -3.12020 -0.01452 1.09551 -1.03375 -3.11099 -2.28500 0.91838 0.67294 -2.40686 -3.12965 0.08065 0.18909 -2.88380 1.21546 -1.96641 -3.04058 0.06073 0.04848 -3.11130 0.01220 3.11575 -0.00152 3.14153 3.14013 -0.00001 3.12782 1.01061 -1.04100 -1.15780 3.00817 0.95656 1.11006 -1.00716 -3.05877 -3.08244 0.08346 -0.00069 -3.11797 3.13524 0.06091 0.05625 -3.01808 -3.13791 1.02279 -1.01578 -1.02271 3.13798 1.09942 1.02765 -1.09484 -3.13341 -0.05430 3.10534 3.06368 -0.05987 -3.11332 0.06232 0.05269 -3.05485 -0.06505 3.11502 3.01306 -0.09005 3.13984 0.01531 0.06610 -3.05843 -3.09962 0.04280 0.02425 -3.11652 1.04625 -3.14074 -1.04575 -3.11424 -1.01804 1.07694 -1.07513 1.02107 3.11605 0.02804 -3.07908 3.10612 -0.00099 3.11714 -0.02943 0.04572 -3.10085 -3.05430 0.06638 0.05088 -3.11163 3.10982 -0.03263 0.00667 -3.13577 -3.06268 0.03575 0.03788 3.13632 -3.12787 0.01461 -0.02488 3.11760 0.01988 -3.14009 -3.12246 0.00076 3.11200 -0.03101 -0.02880 3.11138 -0.00904 -3.13490 3.09866 -0.02719 -0.06463 3.12001 3.08194 -0.01660 -0.00119 -3.13095 3.12326 -0.00650 0.01459 3.13204 -3.10520 0.01226 -0.02839 3.09755 3.13241 -0.02483 -0.04050 3.12510 3.08931 -0.02827</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">0.000044 0.000005 0.007708 0.001122</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">-2.781297e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 1 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 26 26 27 27 27 28 28 29 29 30 31 31 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 3 7 10 20 34 33 11 17 41 19 42 15 18 33 59 60 12 35 36 13 14 16 37 38 15 22 18 26 21 27 39 40 20 24 28 23 25 23 29 33 30 43 44 25 45 46 31 47 48 49 50 32 51 30 52 53 32 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="63">1.627 1.6306 2.0583 1.9673 1.4051 1.47 1.2749 1.4097 1.4051 1.0262 1.4113 1.0398 1.3732 1.3691 1.3723 1.0192 1.041 1.5282 1.1026 1.1032 1.4375 1.4327 1.5522 1.1062 1.1068 1.4615 1.4361 1.4565 1.4385 1.4547 1.5444 1.1083 1.1086 1.4381 1.4186 1.4388 1.4291 1.4263 1.3978 1.3979 1.5242 1.3929 1.0953 1.0921 1.407 1.0931 1.0968 1.3924 1.0931 1.1056 1.105 1.1055 1.3911 1.0944 1.4266 1.0955 1.0948 1.4362 1.0952 1.0953 1.1059 1.1052 1.0993</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">2 2 2 3 3 7 20 11 11 17 1 1 19 15 33 33 59 1 1 1 12 12 35 6 6 13 10 10 10 16 16 37 11 11 15 11 11 18 8 8 13 12 12 12 27 27 39 6 6 20 8 8 14 7 7 23 4 4 17 15 15 29 13 13 30 19 19 20 17 17 25 19 19 24 14 14 31 16 16 16 48 48 49 18 18 32 21 21 30 22 22 29 26 26 32 28 28 31 5 5 9 4 4 4 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 4 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 7 10 7 10 10 34 17 41 41 19 42 42 18 59 60 60 12 35 36 35 36 36 13 14 14 16 37 38 37 38 38 15 22 22 18 26 26 13 21 21 27 39 40 39 40 40 20 24 24 14 28 28 23 25 25 17 23 23 29 33 33 30 43 43 20 44 44 25 45 45 24 46 46 31 47 47 48 49 50 49 50 50 32 51 51 30 52 52 29 53 53 32 54 54 31 55 55 9 21 21 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">121.0746 106.4704 107.6302 105.1245 106.3493 109.9322 117.5692 129.678 117.013 112.5943 113.7416 101.9977 113.6697 119.568 118.1848 117.2241 124.591 109.5645 102.571 103.7911 114.3003 113.6916 111.7437 118.0484 122.4615 119.3966 111.0034 109.5245 109.7747 109.7185 109.4543 107.2892 118.7434 122.0173 119.2248 117.5175 123.9178 118.4562 121.4454 119.6879 118.8587 111.5633 109.6304 109.5581 109.6114 109.6348 106.7217 115.9893 125.5479 118.3503 123.17 117.7874 119.0075 117.2175 123.5526 119.1907 113.5104 125.0063 121.4509 119.1613 125.3834 115.4552 120.5753 119.9405 119.4558 119.7035 118.0412 122.2553 120.5379 119.6952 119.7662 120.6733 119.7615 119.5195 120.8844 119.3406 119.7678 111.0483 111.0956 111.0347 107.9061 107.7477 107.8579 120.8114 117.4928 121.6846 121.839 116.8048 121.3476 120.2447 120.1384 119.6108 120.4885 119.9641 119.5439 120.1549 120.1889 119.6418 123.3765 120.4701 116.1533 110.7574 110.685 105.2437 109.7761 110.1211 110.1803</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="150">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 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">2 2 3 3 10 10 2 2 2 3 3 3 7 7 7 34 34 20 20 20 17 17 41 41 11 11 41 41 1 1 42 42 18 18 15 15 59 59 60 60 1 1 1 35 35 35 36 36 36 6 6 14 14 6 6 13 13 10 10 10 37 37 37 38 38 38 11 11 22 22 11 11 15 15 11 11 26 26 11 11 18 18 8 8 13 13 12 12 12 39 39 39 40 40 40 6 6 24 24 6 6 20 20 8 8 14 14 7 7 25 25 7 7 23 23 4 4 17 17 15 15 33 33 15 15 29 29 13 13 43 43 17 17 45 45 14 14 47 47 18 18 51 51 21 21 52 52 26 26 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 34 34 34 11 11 11 11 17 17 17 17 19 19 19 19 15 15 18 18 33 33 33 33 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 22 22 22 22 18 18 18 18 26 26 26 26 21 21 21 21 27 27 27 27 27 27 27 27 27 20 20 20 20 24 24 24 24 28 28 28 28 23 23 23 23 25 25 25 25 23 23 23 23 29 29 29 29 33 33 33 33 30 30 30 30 25 25 25 25 31 31 31 31 32 32 32 32 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">19 42 19 42 19 42 12 35 36 12 35 36 12 35 36 17 23 56 57 58 13 14 13 14 20 24 20 24 23 25 23 25 13 21 14 28 5 21 5 21 16 37 38 16 37 38 16 37 38 15 22 15 22 18 26 18 26 27 39 40 27 39 40 27 39 40 8 21 8 21 30 43 30 43 8 28 8 28 31 47 31 47 29 33 29 33 48 49 50 48 49 50 48 49 50 4 23 4 23 25 45 25 45 32 51 32 51 20 44 20 44 24 46 24 46 19 44 19 44 30 52 30 52 5 9 5 9 29 53 29 53 19 46 19 46 32 54 32 54 31 55 31 55 22 53 22 53 28 55 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">172.8789 50.0695 -57.5183 179.6723 56.5727 -66.2368 80.9983 -40.7852 -157.2443 -50.1221 -171.9055 71.6354 -163.4267 74.7899 -41.6692 -178.771 -0.826 62.7424 -59.2542 -178.2722 -130.9378 52.6027 38.5605 -137.899 -179.2971 4.6402 10.8327 -165.23 69.6291 -112.6732 -174.2194 3.4783 2.7772 -178.2626 0.6994 178.5189 -0.0896 179.9933 179.9228 0.0057 179.228 57.9224 -59.6308 -66.3216 172.3728 54.8195 63.6198 -57.6858 -175.239 -176.6118 4.7804 -0.0405 -178.6483 179.6371 3.491 3.2237 -172.9225 -179.7979 58.5929 -58.2084 -58.6062 179.7845 62.9833 58.8728 -62.7365 -179.5378 -3.1104 177.921 175.537 -3.4316 -178.3812 3.567 3.0175 -175.0343 -3.728 178.4778 172.6347 -5.1595 179.8995 0.8772 3.7871 -175.2352 -177.5942 2.4555 1.3929 -178.5573 59.9529 -179.9437 -59.91 -178.4268 -58.3234 61.7102 -61.5921 58.5113 178.5449 1.6075 -176.4194 177.9678 -0.0591 178.5975 -1.6903 2.6191 -177.6687 -174.9979 3.8038 2.9151 -178.2831 178.1795 -1.8753 0.3772 -179.6776 -175.4816 2.0479 2.1731 179.7027 -179.2115 0.8458 -1.4205 178.6367 1.1357 -179.9145 -178.9092 0.0405 178.2901 -1.7903 -1.6618 178.2578 -0.5163 -179.6166 177.5449 -1.5554 -3.7031 178.7614 176.5849 -0.9506 -0.0684 -179.3899 178.9497 -0.3717 0.8361 179.4532 -177.9147 0.7024 -1.6259 177.4791 179.4717 -1.4232 -2.3204 179.055 177.004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="5.6657"
                                 y3="1.0629"
                                 z3="-0.4773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.8489"
                                 y3="1.7019"
                                 z3="-1.0227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.5623" y3="0.7932" z3="0.9431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.2728" y3="2.1094" z3="2.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.1693"
                                 y3="-0.0286"
                                 z3="-0.8495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.7083"
                                 y3="0.7228"
                                 z3="1.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.2784"
                                 y3="1.9107"
                                 z3="-1.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.0845"
                                 y3="-1.2652"
                                 z3="-0.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.0889"
                                 y3="-0.3679"
                                 z3="-2.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.4674"
                                 y3="-0.4792"
                                 z3="-1.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8533"
                                 y3="0.0488"
                                 z3="0.7755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.5930"
                                 y3="-1.4476"
                                 z3="-1.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8530"
                                 y3="0.7753"
                                 z3="0.1207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9703"
                                 y3="-1.3353"
                                 z3="0.9377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9669"
                                 y3="0.0678"
                                 z3="-0.3622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.4319"
                                 y3="-2.7637"
                                 z3="-1.7706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.5361"
                                 y3="1.0237"
                                 z3="0.7110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.1186"
                                 y3="-1.9602"
                                 z3="0.4228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.0149"
                                 y3="1.6113"
                                 z3="-0.4522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.5136"
                                 y3="1.7142"
                                 z3="1.4380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.9655"
                                 y3="0.7855"
                                 z3="-1.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.7615"
                                 y3="2.1670"
                                 z3="-0.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.7483"
                                 y3="2.0067"
                                 z3="0.8586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.8123"
                                 y3="0.6304"
                                 z3="-0.6042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.0469"
                                 y3="0.9232"
                                 z3="-1.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.9811"
                                 y3="-2.0903"
                                 z3="1.5918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.5334"
                                 y3="-3.7497"
                                 z3="-1.4157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.2409"
                                 y3="-3.3381"
                                 z3="0.5813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.8778"
                                 y3="2.1686"
                                 z3="-1.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.7736"
                                 y3="2.8610"
                                 z3="-0.7125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.1274"
                                 y3="-3.4666"
                                 z3="1.7371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.2599"
                                 y3="-4.0915"
                                 z3="1.2307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.1458"
                                 y3="0.1061"
                                 z3="-1.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.6205"
                                 y3="1.1932"
                                 z3="3.7560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.4477"
                                 y3="-0.2559"
                                 z3="-2.4130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.5060"
                                 y3="-0.9079"
                                 z3="-1.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.6097"
                                 y3="-1.6439"
                                 z3="0.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.5605"
                                 y3="-0.9958"
                                 z3="-1.2632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.4497"
                                 y3="-2.5759"
                                 z3="-2.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.4600"
                                 y3="-3.2129"
                                 z3="-1.5353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8425"
                                 y3="1.0736"
                                 z3="2.2240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.2383"
                                 y3="2.0484"
                                 z3="-2.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.9143"
                                 y3="2.7402"
                                 z3="0.3110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.4927"
                                 y3="2.5552"
                                 z3="1.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.0788"
                                 y3="0.0925"
                                 z3="-1.1993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.2442"
                                 y3="0.6090"
                                 z3="-2.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.0852"
                                 y3="-1.6330"
                                 z3="2.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.5203"
                                 y3="-3.9848"
                                 z3="-0.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.3993"
                                 y3="-4.6836"
                                 z3="-1.9705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.5188"
                                 y3="-3.3440"
                                 z3="-1.6665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.1192"
                                 y3="-3.8509"
                                 z3="0.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.6671"
                                 y3="2.7135"
                                 z3="-1.7043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.7011"
                                 y3="3.9359"
                                 z3="-0.8468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.3626"
                                 y3="-4.0473"
                                 z3="2.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.3841"
                                 y3="-5.1649"
                                 z3="1.3390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.6996"
                                 y3="1.0095"
                                 z3="3.7565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.0800"
                                 y3="0.2488"
                                 z3="3.6391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.3416"
                                 y3="1.6385"
                                 z3="4.7148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.8822"
                                 y3="-0.8425"
                                 z3="-3.2615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.2615"
                                 y3="-0.2588"
                                 z3="-3.4213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a60" order="S"/>
                           <bond atomRefs2="a9 a59" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.35689999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,34,16,12,31,32,30,26,22,29,28,25,24,10,23,19,14,13,21,18,17,20,11,15,33,9,8,6,7,5,2,3,4,1/E:(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,30.1,31.1,32.1/rA:60SO1O1OO1NNN2NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s6;s10;s11;s11;s8s13;s12;s6;s8s14;s7;s4s17;s15;s13;s19s20;s17;s19s24;s14;s16;s18;s21;s22s29;s26;s28s31;s5s9s21;s4;s10;s10;s12;s12;s16;s16;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s32;s34;s34;s34;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1907437 0.0504711 0.0469744</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-14.02659 -14.02626 -14.01664 -14.00098 -10.00189 -9.96951 -9.96168 -9.95989 -9.95308 -9.94973 -9.94949 -9.94680 -9.93457 -9.93083 -9.93039 -9.92316 -9.92278 -9.92046 -9.92007 -9.91998 -9.91950 -9.91869 -9.91446 -9.91263 -9.91048 -9.90899 -9.90690 -9.90348 -9.88664 -7.92739 -5.94742 -5.94471 -5.94225 -1.08974 -0.99283 -0.96705 -0.95660 -0.90348 -0.87868 -0.87361 -0.82534 -0.81100 -0.79565 -0.78305 -0.76519 -0.74719 -0.71626 -0.70989 -0.70790 -0.70149 -0.68481 -0.67598 -0.64412 -0.63311 -0.62185 -0.60222 -0.59365 -0.58410 -0.56829 -0.56354 -0.54717 -0.53904 -0.53284 -0.51793 -0.51349 -0.50857 -0.50382 -0.49515 -0.49136 -0.47657 -0.45722 -0.44958 -0.44710 -0.44617 -0.44337 -0.43858 -0.43626 -0.42495 -0.42247 -0.41500 -0.40863 -0.40551 -0.40389 -0.40110 -0.39742 -0.39577 -0.39329 -0.38514 -0.36838 -0.36340 -0.36166 -0.35708 -0.35633 -0.34902 -0.34193 -0.34010 -0.33428 -0.33157 -0.32755 -0.32289 -0.32088 -0.31132 -0.30973 -0.30836 -0.29815 -0.29729 -0.29426 -0.28455 -0.26589 -0.25555 -0.25505 -0.25320 -0.25083 -0.23813 -0.23550 -0.22671 -0.22586 -0.21335 -0.20676 -0.19320 -0.17841</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="274">-0.12362 -0.05734 -0.04982 -0.04417 -0.03815 -0.02079 -0.01695 0.00024 0.00272 0.03364 0.03709 0.04762 0.06200 0.06383 0.06771 0.07963 0.08002 0.08491 0.08777 0.09013 0.09531 0.09827 0.11066 0.11312 0.11449 0.12036 0.12336 0.12692 0.12985 0.13242 0.13624 0.13749 0.14160 0.14229 0.14645 0.15057 0.15264 0.16229 0.16534 0.16959 0.17328 0.17696 0.17725 0.18006 0.18267 0.18851 0.19640 0.20082 0.20377 0.21106 0.21400 0.21817 0.22103 0.22445 0.22965 0.22997 0.23203 0.23512 0.23815 0.24448 0.24690 0.24952 0.25564 0.25685 0.26230 0.26443 0.26752 0.26973 0.27763 0.28215 0.28532 0.28747 0.28886 0.28947 0.29730 0.30284 0.30567 0.31066 0.31520 0.31763 0.32698 0.32802 0.33076 0.33364 0.33609 0.33750 0.34253 0.34997 0.35320 0.35857 0.36552 0.37062 0.37103 0.37315 0.37775 0.38007 0.38165 0.38919 0.39347 0.39572 0.40162 0.40309 0.40491 0.40959 0.41446 0.41542 0.41674 0.42253 0.42869 0.43507 0.43571 0.43727 0.44046 0.45143 0.45468 0.46208 0.46795 0.47389 0.47760 0.48320 0.48758 0.48955 0.50505 0.50780 0.51058 0.52357 0.53146 0.53611 0.54450 0.54920 0.55691 0.56372 0.56715 0.57934 0.58180 0.58699 0.59474 0.59846 0.60793 0.61238 0.61619 0.62869 0.63737 0.64161 0.64345 0.64806 0.65698 0.65877 0.66494 0.67064 0.68422 0.69576 0.70299 0.71663 0.72738 0.74404 0.74793 0.75294 0.76283 0.76901 0.77629 0.77987 0.78707 0.80549 0.81377 0.81746 0.82135 0.82931 0.84206 0.85093 0.85571 0.86772 0.86959 0.87264 0.87678 0.87831 0.89185 0.90599 0.91113 0.92333 0.92750 0.93701 0.94469 0.95594 0.95686 0.96477 0.96937 0.97478 0.98124 0.98218 0.99369 0.99969 1.00693 1.01144 1.02270 1.03632 1.04514 1.05502 1.06124 1.06936 1.07403 1.08237 1.09216 1.10727 1.11200 1.12574 1.14525 1.15372 1.16180 1.16544 1.18339 1.18597 1.18805 1.19187 1.19546 1.21392 1.21858 1.23697 1.24631 1.25689 1.28043 1.31376 1.33585 1.36028 1.38665 1.39862 1.44790 1.47648 1.49445 1.51244 1.53526 1.58010 1.61325 1.65618 1.70053 1.75101 5.07851 5.15207 5.18640 7.38633 22.26092 22.32085 22.44054 22.48873 22.50491 22.51866 22.53743 22.55169 22.57746 22.58157 22.58408 22.59711 22.60129 22.63692 22.64326 22.66624 22.67101 22.68781 22.69476 22.71416 22.72499 22.77588 22.80313 22.81236 22.84607 31.44470 31.51016 31.57922 31.58376 41.53088 41.53553 41.55827 41.56113 191.64445</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3259 -4.0407 -3.5368</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-276.8394 -198.4430 -178.0209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-29.6190 6.4767 -2.6520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-59.0716 19.3248 39.7469 -29.6190 6.4767 -2.6520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-171.5379 -58.0252 0.2716 -149.7902 -151.5271 -149.9903 -114.9440 -4.5457 10.0998 12.2095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28205.8622 -4431.5018 -2296.4009 -1194.3368 572.4073 -28.6922 -173.4787 385.6049 45.5986 -4668.1742 -3799.1935 -1241.0743 178.1189 87.4778 65.7082</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.980709"
                                 y3="0.899997"
                                 z3="-0.894043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.28995"
                                 y3="1.325955"
                                 z3="-1.760983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.896406"
                                 y3="1.20138"
                                 z3="0.706281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.235917"
                                 y3="1.920364"
                                 z3="2.052904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.979471"
                                 y3="0.905041"
                                 z3="0.1287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.620872"
                                 y3="0.722094"
                                 z3="0.655365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.384304"
                                 y3="1.906957"
                                 z3="-1.714985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.2722"
                                 y3="-1.123727"
                                 z3="-0.600354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-6.945357"
                                 y3="-1.012629"
                                 z3="-0.700033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.73091"
                                 y3="-1.03986"
                                 z3="-1.106159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.798974"
                                 y3="0.092755"
                                 z3="0.204411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.673247"
                                 y3="-1.783586"
                                 z3="-0.160565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.045051"
                                 y3="0.788887"
                                 z3="0.375157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.802393"
                                 y3="-1.231351"
                                 z3="-0.342608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.283494"
                                 y3="0.119832"
                                 z3="-0.018026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.489808"
                                 y3="-3.319708"
                                 z3="-0.286855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.603584"
                                 y3="0.913785"
                                 z3="-0.006581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.082647"
                                 y3="-1.780401"
                                 z3="-0.768057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.135777"
                                 y3="1.52694"
                                 z3="-1.177829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.62706"
                                 y3="1.58937"
                                 z3="0.744607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.549475"
                                 y3="0.803713"
                                 z3="0.195987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.10474"
                                 y3="2.127785"
                                 z3="0.891182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.862822"
                                 y3="1.905566"
                                 z3="0.172859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.874038"
                                 y3="0.570801"
                                 z3="-1.356244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.134035"
                                 y3="0.837349"
                                 z3="-1.922934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.636816"
                                 y3="-2.07072"
                                 z3="-0.420317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.43311"
                                 y3="-4.084377"
                                 z3="0.667485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.118562"
                                 y3="-3.094633"
                                 z3="-1.352581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.544786"
                                 y3="2.090098"
                                 z3="0.742989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.3311"
                                 y3="2.761932"
                                 z3="1.075852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.712636"
                                 y3="-3.350571"
                                 z3="-0.963443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.961496"
                                 y3="-3.85983"
                                 z3="-1.45719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.925871"
                                 y3="0.234608"
                                 z3="-0.128034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.205793"
                                 y3="2.639157"
                                 z3="2.891672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.947204"
                                 y3="-1.194084"
                                 z3="-2.176314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.662435"
                                 y3="-1.193834"
                                 z3="-0.878838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.475951"
                                 y3="-1.468555"
                                 z3="0.881289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.722458"
                                 y3="-1.517391"
                                 z3="-0.391622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.68401"
                                 y3="-3.633199"
                                 z3="-1.331993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.437319"
                                 y3="-3.587367"
                                 z3="-0.063882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.680996"
                                 y3="1.249305"
                                 z3="1.533676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.48768"
                                 y3="1.688191"
                                 z3="-2.726288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.17927"
                                 y3="2.669952"
                                 z3="1.112846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.641079"
                                 y3="2.437472"
                                 z3="0.724202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.098389"
                                 y3="0.091307"
                                 z3="-1.958968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.331741"
                                 y3="0.54667"
                                 z3="-2.961821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.316056"
                                 y3="-1.701391"
                                 z3="-0.032277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.240004"
                                 y3="-3.809871"
                                 z3="1.72092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.296892"
                                 y3="-5.176635"
                                 z3="0.570578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.491811"
                                 y3="-3.853955"
                                 z3="0.447829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.089192"
                                 y3="-3.471245"
                                 z3="-1.689714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-6.519512"
                                 y3="2.568467"
                                 z3="0.888878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.367986"
                                 y3="3.785031"
                                 z3="1.463798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.182198"
                                 y3="-3.980621"
                                 z3="-1.006043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-2.002143"
                                 y3="-4.862686"
                                 z3="-1.895841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.4435"
                                 y3="3.627676"
                                 z3="2.456577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.133148"
                                 y3="2.049424"
                                 z3="3.008934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.709929"
                                 y3="2.76368"
                                 z3="3.864902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.849669"
                                 y3="-1.422928"
                                 z3="-0.929465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.027364"
                                 y3="-1.473587"
                                 z3="-0.868694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a60" order="S"/>
                           <bond atomRefs2="a9 a59" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.35689999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,34,16,12,31,32,30,26,22,29,28,25,24,10,23,19,14,13,21,18,17,20,11,15,33,9,8,6,7,5,2,3,4,1/E:(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,30.1,31.1,32.1/rA:60SO1O1OO1NNN2NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s6;s10;s11;s11;s8s13;s12;s6;s8s14;s7;s4s17;s15;s13;s19s20;s17;s19s24;s14;s16;s18;s21;s22s29;s26;s28s31;s5s9s21;s4;s10;s10;s12;s12;s16;s16;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s32;s34;s34;s34;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2139199 0.0471656 0.0416404</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= 373 373 373 373 374 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="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= 33930 NPrTT= 172782 LenC2= 24886 LenP2D= 72925.</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= 400 RedAO= T EigKep= 3.71D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 370 370 370 370 370 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">-1883.10499779901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.30718145215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202183653137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.30422679466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002954657492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1881.45364109795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.850585696705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.88149961556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.427858517601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.88620208637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004702470816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.97695834305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090756256681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98012358311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003165240052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98131519148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001191608374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98191229922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000597107739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98193991102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027611804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98181410063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000125810390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188025948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066158851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98185430936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025950121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188230454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027995176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188407399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001769457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188409010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188409146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188409165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.98188409169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1883.98188409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.879183614958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.158937201621e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.236332231059e+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=      503470 IEndB=      503470 NGot=   402653184 MDV=   402326755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326755 LenY=   402166314</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">1.28215167e-01 -1.58973671e+00 -1.39149597e+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">16 8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079208521 -0.036629461 -0.085404695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.142665171 0.084011770 -0.065211189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018684549 -0.026020492 0.176451301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023483561 0.030436975 0.018852230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032070628 -0.002920096 0.020260613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003768177 0.010335063 0.025434374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039442871 0.027078893 -0.011039666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025154957 -0.015344878 -0.013692810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943890 0.005791122 -0.002437244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002972718 -0.044343645 -0.018287416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023531965 0.007094889 -0.006088395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002149287 -0.000006832 0.000376684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022735012 0.011984157 0.011213481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022575187 0.016571148 0.009085956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000560824 -0.017249471 0.005111542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000190393 0.000757828 0.000744109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031625350 -0.017521517 -0.009466374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015800907 0.005766984 -0.008182710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013800199 0.007690653 -0.005886299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020313191 -0.003092944 -0.014943728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011147634 0.029915164 -0.022344446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015139 0.028723400 -0.004698520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002369547 0.004314868 0.006468266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484385 -0.002072119 -0.014589165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007191886 -0.006899825 -0.006075969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018347916 -0.018763271 0.013185246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902144 -0.004677290 -0.001354318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006743362 -0.043646737 0.003233545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018680867 -0.016062175 -0.007730719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023655900 0.010954361 0.012360084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023621540 0.016537211 0.010015277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029034200 -0.009401283 -0.014363269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007420813 -0.019962991 -0.025453800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006354876 -0.009569513 0.014600392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328515 0.003301984 -0.005523595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006770012 0.000273317 0.001550546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486725 -0.001233852 0.006625039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005910850 0.002968702 -0.001943087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264628 0.001790533 -0.007778189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007865180 -0.002317043 0.000726421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002918133 0.006716989 0.007127396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007914786 0.001940266 0.002844527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458081 -0.002844762 0.003238324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957409 0.002086305 0.002224469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006109503 -0.002095848 0.000145790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948123 -0.001856981 -0.006355940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002257735 0.007512138 -0.000758327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000949631 -0.001845408 0.006797262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067217 -0.006881112 -0.002589456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006709354 0.001839399 -0.000855329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004868697 0.002118601 -0.002599161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005578423 -0.000241994 -0.003080397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992327 0.006032103 -0.000398113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005036726 -0.002801191 0.003249094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001872816 -0.006104099 0.000076445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008017364 -0.004069539 0.000396830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002513234 -0.010660224 0.000178569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021173 0.004213248 0.003372444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006074037 -0.002174504 0.003015237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004674076 0.000553023 0.000170835</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.176451301</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024266529</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">-1884.11680245548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11675696328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045492201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11675841993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001456649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11701926239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260842462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707462906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055366673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11700872650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065902563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707299584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064269344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707834318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005347339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707837116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707837306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707837318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707837317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11707837325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</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">-1884.11707837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.875821045973e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.139782347719e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.142732154021e+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=      503470 IEndB=      503470 NGot=   402653184 MDV=   402326755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326755 LenY=   402166314</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="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string" dictRef="x:label" size="400">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="400">-88.277369 -18.822602 -18.767397 -18.766955 -18.714665 -14.058716 -14.039175 -14.013809 -13.992205 -9.991326 -9.989773 -9.988114 -9.980214 -9.969004 -9.967934 -9.965752 -9.963856 -9.961008 -9.945336 -9.945283 -9.931415 -9.931083 -9.931072 -9.930833 -9.930169 -9.929659 -9.928497 -9.925386 -9.925232 -9.924546 -9.921738 -9.918901 -9.916877 -9.897587 -7.869535 -5.889906 -5.887117 -5.886442 -0.997184 -0.964558 -0.925989 -0.906498 -0.883052 -0.878097 -0.852192 -0.807121 -0.797461 -0.791585 -0.776486 -0.754954 -0.742777 -0.711384 -0.708162 -0.699537 -0.696624 -0.687970 -0.674596 -0.653320 -0.627741 -0.618694 -0.596799 -0.592604 -0.574644 -0.571925 -0.564962 -0.548955 -0.542896 -0.526270 -0.524212 -0.518300 -0.500585 -0.496835 -0.487046 -0.467954 -0.459823 -0.454596 -0.448460 -0.445381 -0.436207 -0.435353 -0.432751 -0.429329 -0.422846 -0.422110 -0.416145 -0.409403 -0.409103 -0.406498 -0.403136 -0.396820 -0.396352 -0.391132 -0.384879 -0.378526 -0.375308 -0.363355 -0.359573 -0.353735 -0.348180 -0.343364 -0.338215 -0.336930 -0.334712 -0.330879 -0.325692 -0.325360 -0.318777 -0.314901 -0.314077 -0.311961 -0.304881 -0.303441 -0.286504 -0.259582 -0.249055 -0.246929 -0.245971 -0.244582 -0.241127 -0.239037 -0.232523 -0.225839 -0.212603 -0.205453 -0.191106 -0.185647 -0.130122 -0.118992 -0.069710 -0.065480 -0.052381 -0.049072 -0.035911 -0.024956 -0.017345 -0.008350 0.010681 0.018373 0.026318 0.043929 0.068008 0.072983 0.074812 0.079602 0.080546 0.084725 0.087613 0.092478 0.096554 0.101110 0.107916 0.110784 0.114317 0.114864 0.119662 0.123390 0.127078 0.128379 0.134813 0.140021 0.141916 0.142381 0.150422 0.152924 0.154962 0.157628 0.159347 0.162016 0.164747 0.166356 0.172281 0.173449 0.185520 0.187261 0.197786 0.199854 0.203845 0.204607 0.210316 0.213197 0.215305 0.218427 0.223171 0.223937 0.228005 0.230913 0.239979 0.240923 0.249352 0.249542 0.252657 0.257202 0.259756 0.262894 0.268185 0.268785 0.271369 0.278321 0.282124 0.286569 0.287330 0.289798 0.298518 0.302670 0.304242 0.307171 0.308244 0.314333 0.317255 0.321727 0.324281 0.332270 0.336331 0.339002 0.344040 0.349053 0.353140 0.355288 0.358985 0.361932 0.364826 0.368464 0.372897 0.373570 0.378231 0.381028 0.386179 0.390369 0.393320 0.393714 0.397955 0.400080 0.403790 0.404659 0.405794 0.411093 0.415325 0.421720 0.422658 0.426976 0.432520 0.436176 0.443120 0.446468 0.451342 0.454217 0.465882 0.469691 0.483287 0.489576 0.493200 0.508614 0.511689 0.518881 0.522140 0.527470 0.534721 0.544961 0.553590 0.560599 0.565427 0.566910 0.574860 0.582852 0.589695 0.596294 0.599037 0.604001 0.613184 0.614041 0.618408 0.633497 0.637340 0.640880 0.649083 0.650801 0.668792 0.672317 0.691424 0.695205 0.708242 0.715176 0.725636 0.731630 0.740420 0.747515 0.757010 0.769542 0.774605 0.787754 0.792549 0.808239 0.809158 0.813691 0.819883 0.821883 0.828831 0.845435 0.863504 0.868428 0.880577 0.891545 0.895188 0.902053 0.915487 0.928147 0.932847 0.940447 0.941720 0.951052 0.952990 0.962856 0.968321 0.973293 0.982292 0.989508 0.998333 1.011515 1.019571 1.026097 1.037166 1.039245 1.047511 1.050010 1.056792 1.060693 1.069302 1.085480 1.090083 1.092918 1.114114 1.123124 1.134629 1.137911 1.146605 1.164543 1.172876 1.177253 1.183379 1.191119 1.204652 1.218160 1.233475 1.235852 1.255130 1.269383 1.289984 1.308787 1.332836 1.359135 1.365582 1.378796 1.413118 1.438929 1.456059 1.462544 1.487071 1.511700 1.542953 1.576791 1.714533 1.776766 5.091850 5.113177 5.183140 7.333433 22.239670 22.302910 22.434153 22.465518 22.495764 22.503259 22.525114 22.538007 22.551490 22.563880 22.577451 22.583582 22.597256 22.618896 22.635431 22.639902 22.653929 22.666049 22.683864 22.695354 22.702333 22.746192 22.762649 22.765173 22.784957 31.496201 31.498864 31.532722 31.567467 41.413520 41.436671 41.534797 41.579154 191.559451</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="400">121.097848 29.116739 29.119252 29.119243 29.117966 22.044682 22.047281 22.044716 22.044632 15.957484 15.954704 15.954597 15.955344 15.958249 15.953381 15.953457 15.955821 15.955504 15.952315 15.952626 15.954465 15.955532 15.954531 15.954042 15.954686 15.954586 15.953209 15.954946 15.953930 15.952790 15.957775 15.953607 15.959034 15.957654 18.405419 17.466945 17.474068 17.476163 2.512596 2.606739 2.452580 1.856974 1.862699 2.861830 1.847940 2.021706 1.588448 1.719734 1.626715 1.431573 1.647475 1.642626 1.689799 1.688380 1.624558 1.680634 1.720630 1.705078 2.016847 1.669715 1.617813 1.493909 1.539773 1.836874 1.885253 1.571093 1.276030 1.487121 1.522454 1.428620 1.641447 1.314296 1.547627 1.383965 1.349108 1.185697 1.523530 1.484811 1.409879 1.279858 1.413391 1.428399 1.697658 1.507812 1.278661 1.423822 1.374125 1.299703 1.379460 1.281435 1.274996 1.429336 1.996982 1.555270 1.231625 1.244392 1.138741 1.411655 1.618208 1.551281 1.286774 1.195971 1.492435 1.459568 1.415781 1.468894 1.949836 1.550733 1.457867 1.592298 1.298112 1.048080 1.290546 2.106976 1.286839 1.466918 1.217552 2.245300 2.209099 2.249441 1.987115 1.770470 1.566736 1.870007 2.335897 1.850671 2.185409 2.034020 1.546937 1.528429 2.054765 2.394597 1.759960 1.854120 2.757753 1.649521 1.972237 2.652671 1.963391 1.218624 1.579275 1.267233 1.024783 1.274182 1.519922 1.354476 1.655004 1.714208 1.415780 1.417178 1.233685 1.327160 1.251090 1.395729 1.198232 1.348568 1.442802 1.755967 1.451553 1.414786 1.570313 1.254394 1.406660 1.214113 1.477204 1.455581 1.309939 1.221739 0.930991 1.586228 1.154295 1.487636 1.916821 1.405426 2.103889 1.385769 1.539697 1.644942 1.251460 1.621291 1.329362 1.600114 1.752334 1.576185 1.552119 1.336712 1.506360 1.445547 1.555544 1.467217 1.407960 1.709216 1.384610 1.706171 1.335861 1.712024 1.354398 1.499082 1.515868 1.644959 1.616597 1.636329 1.487601 1.526496 1.466974 1.588864 1.397547 1.786949 1.455290 1.592377 1.541787 1.615887 1.916350 1.745178 1.896671 1.674396 1.687957 2.099533 1.665306 1.812313 1.687582 2.026480 1.939297 1.977269 1.896119 1.947683 2.092261 2.194147 1.821180 1.941975 2.254471 1.814763 1.854277 2.131281 2.027513 2.074009 1.855607 1.929205 2.063865 1.981541 2.213205 2.178084 2.138647 2.017353 2.185814 2.273534 2.360362 1.941978 1.978777 2.092691 1.978238 2.577413 2.789671 2.542837 2.205019 2.100629 2.133695 2.047095 2.230912 2.325542 2.134609 2.131205 2.180227 2.417443 2.369910 2.675056 2.415084 2.412674 2.200102 2.761232 2.417687 2.786614 2.576101 2.370588 1.999183 2.317442 2.481684 2.597029 3.040128 2.421951 2.401122 2.435321 2.451027 2.453257 2.479574 2.626051 2.437563 2.515176 2.620571 2.435427 2.534743 2.375643 2.586098 2.729172 2.691333 2.707502 2.605198 2.600157 2.720695 2.988146 2.680298 2.885072 2.735207 2.796978 2.837984 2.893660 2.832624 2.851989 2.749074 2.816395 2.838801 2.965397 2.963685 2.968115 3.022299 2.927590 2.824454 2.912422 2.630251 2.853150 2.773098 2.605183 2.748077 2.892033 2.810157 2.825899 2.632642 2.850065 2.960703 2.665573 2.941779 2.674715 2.643157 2.731946 2.709651 2.654903 2.819113 2.961189 2.785384 2.878360 2.761517 2.796124 2.749035 3.125992 2.954469 3.039424 3.014183 3.020099 3.006364 3.369464 3.181098 3.552066 3.658544 4.448563 3.026760 3.096868 2.956151 4.096777 4.207770 4.157015 5.122284 5.412066 13.878819 13.887848 13.798856 29.691315 57.412654 57.410230 57.407724 57.413790 57.395960 57.403981 57.407439 57.411545 57.399081 57.406197 57.405028 57.400863 57.413158 57.390294 57.405737 57.370867 57.397013 57.399588 57.402664 57.402140 57.400147 57.395279 57.383736 57.384631 57.382076 80.068731 80.073203 80.069695 80.067920 105.856819 105.854435 105.840755 105.844474 495.297464</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.875821045973D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29608S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T21:03:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="400">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="400">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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"
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                     </list>
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                  </module>
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                            dictRef="x:d"
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                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.35689999999965</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050347</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H26N4O4S)]</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="1.20138"
                        z3="0.70628"/>
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                        z3="2.0529"/>
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                        x3="5.73091"
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                        z3="-1.10616"/>
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                        x3="-1.79897"
                        y3="0.09276"
                        z3="0.20441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.67325"
                        y3="-1.78359"
                        z3="-0.16057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.04505"
                        y3="0.78889"
                        z3="0.37516"/>
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                        id="a14"
                        x3="-1.80239"
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                        z3="-0.34261"/>
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                        id="a15"
                        x3="-4.28349"
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                        z3="-0.01803"/>
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                        z3="-0.28686"/>
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                        y3="0.91379"
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                        x3="-3.08265"
                        y3="-1.7804"
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                        x3="3.13578"
                        y3="1.52694"
                        z3="-1.17783"/>
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                        id="a20"
                        x3="1.62706"
                        y3="1.58937"
                        z3="0.74461"/>
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                        x3="-5.54948"
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                        z3="0.19599"/>
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                        x3="-3.10474"
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                        z3="0.89118"/>
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                        y3="1.90557"
                        z3="0.17286"/>
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                        y3="0.5708"
                        z3="-1.35624"/>
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                        x3="2.13403"
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                        z3="-1.92293"/>
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                        x3="2.20579"
                        y3="2.63916"
                        z3="2.89167"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.9472"
                        y3="-1.19408"
                        z3="-2.17631"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.66244"
                        y3="-1.19383"
                        z3="-0.87884"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.47595"
                        y3="-1.46856"
                        z3="0.88129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.72246"
                        y3="-1.51739"
                        z3="-0.39162"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.68401"
                        y3="-3.6332"
                        z3="-1.33199"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.43732"
                        y3="-3.58737"
                        z3="-0.06388"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.6810"
                        y3="1.24931"
                        z3="1.53368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.48768"
                        y3="1.68819"
                        z3="-2.72629"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.17927"
                        y3="2.66995"
                        z3="1.11285"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.64108"
                        y3="2.43747"
                        z3="0.7242"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.09839"
                        y3="0.09131"
                        z3="-1.95897"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.33174"
                        y3="0.54667"
                        z3="-2.96182"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.31606"
                        y3="-1.70139"
                        z3="-0.03228"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.2400"
                        y3="-3.80987"
                        z3="1.72092"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.29689"
                        y3="-5.17664"
                        z3="0.57058"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.49181"
                        y3="-3.85396"
                        z3="0.44783"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.08919"
                        y3="-3.47125"
                        z3="-1.68971"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-6.51951"
                        y3="2.56847"
                        z3="0.88888"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.36799"
                        y3="3.78503"
                        z3="1.4638"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.1822"
                        y3="-3.98062"
                        z3="-1.00604"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.00214"
                        y3="-4.86269"
                        z3="-1.89584"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.4435"
                        y3="3.62768"
                        z3="2.45658"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.13315"
                        y3="2.04942"
                        z3="3.00893"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.70993"
                        y3="2.76368"
                        z3="3.8649"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.84967"
                        y3="-1.42293"
                        z3="-0.92947"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.02736"
                        y3="-1.47359"
                        z3="-0.86869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a60" order="S"/>
                  <bond atomRefs2="a9 a59" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C 25 H 26 N 4 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.35689999999965</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/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,34,16,12,31,32,30,26,22,29,28,25,24,10,23,19,14,13,21,18,17,20,11,15,33,9,8,6,7,5,2,3,4,1/E:(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,30.1,31.1,32.1/rA:60SO1O1OO1NNN2NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s6;s10;s11;s11;s8s13;s12;s6;s8s14;s7;s4s17;s15;s13;s19s20;s17;s19s24;s14;s16;s18;s21;s22s29;s26;s28s31;s5s9s21;s4;s10;s10;s12;s12;s16;s16;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s32;s34;s34;s34;s9;s9;/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-26351.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=000050347-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050347</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">32 16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 2 2 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</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">0.000148 0.000044 0.107704 0.022349</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">-2.698734e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3495.1531463061</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">932</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">126</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">C25H26N4O4S</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="S"
                                 id="a1"
                                 x3="-5.553544"
                                 y3="-0.92473"
                                 z3="-0.820566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.873141"
                                 y3="-1.159502"
                                 z3="-1.742889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.40343"
                                 y3="-1.647584"
                                 z3="0.633368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.675225"
                                 y3="-2.484077"
                                 z3="1.63079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.422178"
                                 y3="-0.543282"
                                 z3="-0.137653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.084053"
                                 y3="-0.862377"
                                 z3="0.576437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.946682"
                                 y3="-1.591698"
                                 z3="-1.920371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.61429"
                                 y3="1.42829"
                                 z3="-0.202249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.28488"
                                 y3="1.476278"
                                 z3="-0.385809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.388814"
                                 y3="1.008875"
                                 z3="-0.497339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.220192"
                                 y3="-0.078319"
                                 z3="0.290442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.327778"
                                 y3="1.42007"
                                 z3="0.636038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.498156"
                                 y3="-0.734364"
                                 z3="0.236818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.152232"
                                 y3="1.343468"
                                 z3="0.127961">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.69491"
                                 y3="0.074941"
                                 z3="0.015971">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="2.939166"
                                 z3="0.932368">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.924051"
                                 z3="-0.086325">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
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                                 y3="2.04829"
                                 z3="-0.157741">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.696979"
                                 y3="-1.31384"
                                 z3="-1.326395">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
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                                 y3="-1.82721"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.993717"
                                 y3="-0.580207"
                                 z3="0.006879">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.628685"
                                 y3="-2.158884"
                                 z3="0.364091">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.363785"
                                 y3="-2.03369"
                                 z3="-0.137691">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.482581"
                                 y3="-0.238604"
                                 z3="-1.283881">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.749271"
                                 y3="-0.399923"
                                 z3="-1.874856">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.952061"
                                 y3="2.115544"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.150751"
                                 y3="3.368046"
                                 z3="2.079922">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.358078"
                                 y3="3.472389"
                                 z3="-0.359683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.058899"
                                 y3="-1.96581"
                                 z3="0.179725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.884949"
                                 y3="-2.760121"
                                 z3="0.34129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.958304"
                                 y3="3.497202"
                                 z3="0.136185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.168467"
                                 y3="4.18096"
                                 z3="-0.225426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.334561"
                                 y3="0.12075"
                                 z3="-0.17787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.58679"
                                 y3="-3.450125"
                                 z3="2.260595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.647006"
                                 y3="1.439172"
                                 z3="-1.479164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.320307"
                                 y3="1.145643"
                                 z3="-0.259416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.08308"
                                 y3="0.842105"
                                 z3="1.546921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.372685"
                                 y3="1.177425"
                                 z3="0.363306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.451938"
                                 y3="3.516696"
                                 z3="0.017839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.16243"
                                 y3="3.185583"
                                 z3="1.19766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.194748"
                                 y3="-1.606045"
                                 z3="1.274792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.09271"
                                 y3="-1.11009"
                                 z3="-2.83032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.733628"
                                 y3="-2.784484"
                                 z3="0.448178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.101144"
                                 y3="-2.732503"
                                 z3="0.262997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.25254"
                                 y3="0.42377"
                                 z3="-1.748295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.993305"
                                 y3="0.153815"
                                 z3="-2.789564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.028326"
                                 y3="1.609226"
                                 z3="0.600684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.911468"
                                 y3="2.825651"
                                 z3="3.013153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.061668"
                                 y3="4.450416"
                                 z3="2.28367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.206183"
                                 y3="3.156201"
                                 z3="1.828174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.300968"
                                 y3="3.97264"
                                 z3="-0.601188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.056336"
                                 y3="-2.418787"
                                 z3="0.167791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.975764"
                                 y3="-3.847323"
                                 z3="0.43261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.03806"
                                 y3="4.071491"
                                 z3="0.287341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.154181"
                                 y3="5.266267"
                                 z3="-0.372708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.799281"
                                 y3="-4.292288"
                                 z3="1.576058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.532517"
                                 y3="-2.959807"
                                 z3="2.555064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.053862"
                                 y3="-3.812067"
                                 z3="3.151409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="8.163821"
                                 y3="1.976299"
                                 z3="-0.513109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.344028"
                                 y3="1.921455"
                                 z3="-0.401761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a60" order="S"/>
                           <bond atomRefs2="a9 a59" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 26 N 4 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.35689999999965</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H26N4O4S/c1-3-4-14-34(31,32)29-16-12-13-21(22(15-16)33-2)28-23-17-8-5-6-11-20(17)27-24-18(23)9-7-10-19(24)25(26)30/h5-13,15,28-29H,3-4,14,26H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,34,16,12,31,32,30,26,22,29,28,25,24,10,23,19,14,13,21,18,17,20,11,15,33,9,8,6,7,5,2,3,4,1/E:(31,32)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,30.1,31.1,32.1/rA:60SO1O1OO1NNN2NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;s1;s6;s10;s11;s11;s8s13;s12;s6;s8s14;s7;s4s17;s15;s13;s19s20;s17;s19s24;s14;s16;s18;s21;s22s29;s26;s28s31;s5s9s21;s4;s10;s10;s12;s12;s16;s16;s6;s7;s22;s23;s24;s25;s26;s27;s27;s27;s28;s29;s30;s31;s32;s34;s34;s34;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2139199 0.0471656 0.0416404</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= 33930 NPrTT= 172782 LenC2= 24886 LenP2D= 72925.</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= 400 RedAO= T EigKep= 3.71D-04 NBF= 400</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400</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= 370 370 370 370 370 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">-1883.21280940297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.37666386639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163854463425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1881.21789254713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.158771319261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.55335813621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.335465589079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1881.28365029821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.269707837999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.84051353593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.556863237723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1883.79484752792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045666008014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.07267978898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.277832261059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.09536284168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022683052702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11123049037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015867648685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11606163492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004831144553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11673755275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000675917830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11683235416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094801409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11685905049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026696332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11687392963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014879141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11689063391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016704275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11696519847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074564563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11704701149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081813016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11697525982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071751670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705099277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075732951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705528937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004296608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705539596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705540543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705540676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705540682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705540696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1884.11705540685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000106</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">-1884.11705541</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.875821264874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.139782386329e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.142732396706e+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=      504130 IEndB=      504130 NGot=   402653184 MDV=   402326095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402326095 LenY=   402165654</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= 402652180 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= 810000000 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= 3.45D-14 1.00D-09 XBig12= 4.87D+03 6.14D+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= 3.45D-14 1.00D-09 XBig12= 1.22D+03 5.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.45D-14 1.00D-09 XBig12= 5.14D+00 2.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.45D-14 1.00D-09 XBig12= 2.63D-03 3.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 4 Test12= 3.45D-14 1.00D-09 XBig12= 4.34D-07 5.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 3.45D-14 1.00D-09 XBig12= 8.10D-11 5.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.45D-14 1.00D-09 XBig12= 1.73D-14 7.11D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 896 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 464.51 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">764.933 -13.980 405.879 16.386 -21.860 222.711</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1655.341 -10.524 890.095 76.900 -92.350 476.722</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">PT12105.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T21:53:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-88.27736 -18.82259 -18.76740 -18.76695 -18.71466 -14.05872 -14.03918 -14.01380 -13.99220 -9.99133 -9.98977 -9.98810 -9.98023 -9.96901 -9.96793 -9.96574 -9.96386 -9.96101 -9.94532 -9.94528 -9.93142 -9.93108 -9.93107 -9.93083 -9.93016 -9.92965 -9.92850 -9.92538 -9.92523 -9.92455 -9.92174 -9.91890 -9.91688 -9.89759 -7.86953 -5.88990 -5.88712 -5.88644 -0.99718 -0.96456 -0.92599 -0.90650 -0.88305 -0.87810 -0.85220 -0.80712 -0.79746 -0.79159 -0.77649 -0.75495 -0.74278 -0.71138 -0.70816 -0.69953 -0.69663 -0.68797 -0.67459 -0.65332 -0.62774 -0.61869 -0.59680 -0.59260 -0.57464 -0.57193 -0.56496 -0.54896 -0.54290 -0.52627 -0.52421 -0.51831 -0.50059 -0.49683 -0.48704 -0.46795 -0.45982 -0.45460 -0.44846 -0.44538 -0.43620 -0.43535 -0.43275 -0.42933 -0.42284 -0.42211 -0.41615 -0.40940 -0.40910 -0.40650 -0.40314 -0.39682 -0.39635 -0.39113 -0.38488 -0.37853 -0.37531 -0.36336 -0.35957 -0.35373 -0.34818 -0.34337 -0.33821 -0.33693 -0.33471 -0.33088 -0.32569 -0.32536 -0.31877 -0.31490 -0.31408 -0.31196 -0.30488 -0.30344 -0.28650 -0.25958 -0.24905 -0.24693 -0.24597 -0.24458 -0.24112 -0.23904 -0.23252 -0.22584 -0.21260 -0.20545 -0.19110 -0.18565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="274">-0.13012 -0.11899 -0.06970 -0.06548 -0.05238 -0.04907 -0.03590 -0.02495 -0.01734 -0.00835 0.01068 0.01838 0.02632 0.04393 0.06801 0.07299 0.07481 0.07959 0.08056 0.08473 0.08762 0.09248 0.09656 0.10112 0.10792 0.11079 0.11432 0.11487 0.11967 0.12339 0.12708 0.12838 0.13482 0.14002 0.14193 0.14239 0.15042 0.15292 0.15496 0.15763 0.15935 0.16202 0.16475 0.16635 0.17229 0.17345 0.18553 0.18728 0.19779 0.19988 0.20386 0.20463 0.21032 0.21321 0.21530 0.21843 0.22317 0.22397 0.22801 0.23094 0.23999 0.24094 0.24935 0.24957 0.25267 0.25722 0.25975 0.26291 0.26820 0.26878 0.27138 0.27832 0.28212 0.28660 0.28736 0.28980 0.29853 0.30268 0.30427 0.30717 0.30826 0.31436 0.31725 0.32173 0.32429 0.33227 0.33632 0.33900 0.34404 0.34906 0.35313 0.35531 0.35899 0.36193 0.36484 0.36847 0.37289 0.37356 0.37826 0.38104 0.38618 0.39036 0.39331 0.39371 0.39795 0.40008 0.40379 0.40466 0.40580 0.41109 0.41533 0.42173 0.42266 0.42698 0.43251 0.43616 0.44313 0.44647 0.45137 0.45421 0.46589 0.46970 0.48323 0.48957 0.49320 0.50862 0.51169 0.51888 0.52214 0.52748 0.53471 0.54494 0.55359 0.56058 0.56544 0.56690 0.57487 0.58287 0.58970 0.59630 0.59904 0.60400 0.61319 0.61403 0.61838 0.63350 0.63735 0.64090 0.64911 0.65083 0.66878 0.67231 0.69143 0.69522 0.70824 0.71518 0.72562 0.73161 0.74042 0.74753 0.75701 0.76954 0.77462 0.78773 0.79256 0.80826 0.80915 0.81369 0.81989 0.82188 0.82882 0.84544 0.86348 0.86843 0.88056 0.89154 0.89518 0.90204 0.91548 0.92816 0.93286 0.94045 0.94174 0.95105 0.95297 0.96285 0.96834 0.97329 0.98231 0.98952 0.99833 1.01154 1.01958 1.02612 1.03716 1.03923 1.04752 1.05005 1.05679 1.06071 1.06931 1.08551 1.09017 1.09292 1.11413 1.12312 1.13465 1.13791 1.14659 1.16454 1.17287 1.17728 1.18337 1.19114 1.20467 1.21817 1.23347 1.23591 1.25510 1.26940 1.28999 1.30881 1.33281 1.35913 1.36559 1.37880 1.41311 1.43895 1.45605 1.46256 1.48708 1.51172 1.54297 1.57680 1.71454 1.77678 5.09184 5.11322 5.18314 7.33345 22.23967 22.30291 22.43416 22.46552 22.49577 22.50326 22.52512 22.53800 22.55150 22.56388 22.57745 22.58359 22.59726 22.61889 22.63544 22.63990 22.65392 22.66606 22.68387 22.69535 22.70234 22.74620 22.76265 22.76517 22.78496 31.49620 31.49887 31.53272 31.56748 41.41352 41.43668 41.53481 41.57915 191.55946</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">S O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">0.955568 -0.540042 -0.554664 -0.320716 -0.296905 -0.482349 -0.486827 -0.163361 -0.636027 -0.616148 0.221058 -0.284461 0.272161 0.204228 -0.091317 -0.342914 0.270987 -0.037381 0.299452 0.158771 0.189543 -0.394779 -0.411305 -0.276042 -0.404955 -0.330821 -0.682893 -0.331400 -0.385930 -0.258457 -0.269405 -0.229362 0.127668 -0.529884 0.265602 0.262677 0.235944 0.227428 0.201805 0.197089 0.351121 0.269051 0.233668 0.303517 0.271776 0.232054 0.269986 0.216966 0.221427 0.218237 0.256811 0.291163 0.236025 0.232477 0.235866 0.234057 0.248182 0.243717 0.312906 0.389358</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O O N N 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="34">0.955568 -0.540042 -0.554664 -0.320716 -0.296905 -0.131228 -0.217776 -0.163361 0.066236 -0.087869 0.221058 0.178911 0.272161 0.204228 -0.091317 0.055980 0.270987 -0.037381 0.299452 0.158771 0.189543 -0.161111 -0.107788 -0.004266 -0.172901 -0.060834 -0.026263 -0.074590 -0.094767 -0.022432 -0.036928 0.006504 0.127668 0.196072</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28600730e+00 1.90461750e+00 5.86171391e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.64933136e+02 -1.39795220e+01 4.05879344e+02 1.63858618e+01 -2.18603824e+01 2.22710687e+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">-8.6958 0.0003 0.0009 0.0012 1.4576 2.7407 8.1555 10.5489 17.3317</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">7.6742 9.7095 17.2601 17.7855 31.8472 34.1204 50.3604 60.3885 64.4632 68.2806 78.9742 103.0237 106.5473 112.8386 116.5596 125.7788 135.1594 158.0186 164.0785 170.4406 178.6842 187.7416 212.4920 218.6957 227.6395 244.8926 251.9504 257.6557 274.3959 287.9104 309.2566 328.4331 341.2758 342.1238 356.8225 377.5751 394.2166 403.2670 414.2378 439.8079 450.5597 463.4841 466.9181 481.4194 505.9642 511.3272 532.7223 541.5445 558.7079 559.7264 579.5782 588.4428 600.9521 617.5649 623.6244 641.3512 649.1960 666.6633 705.7069 710.9602 718.7111 727.3473 744.7841 754.8851 768.1392 771.4685 779.6455 780.7555 797.6818 804.4538 813.1074 832.6206 838.5058 858.3474 864.7814 873.2355 889.4695 891.8097 895.1781 899.2092 925.4653 931.3242 950.0224 954.0945 968.4083 969.7524 993.7363 1001.2972 1006.2487 1023.7739 1024.6861 1057.6458 1064.9649 1073.0393 1086.3822 1094.6133 1116.6447 1119.1601 1131.3442 1152.2048 1154.4570 1165.8581 1175.3144 1183.5389 1185.4856 1200.0605 1205.2923 1215.2651 1221.0890 1253.9509 1266.6978 1272.2499 1282.4575 1290.2164 1293.9463 1301.3171 1311.3674 1339.7139 1342.9157 1351.5887 1367.0505 1391.1394 1392.4266 1402.6566 1410.4341 1419.6222 1431.8209 1435.5644 1452.3815 1453.1440 1466.4177 1468.3058 1471.5096 1473.9728 1476.8384 1477.2427 1484.6647 1488.5884 1512.7374 1527.3279 1546.5827 1556.2436 1566.8991 1578.6110 1590.3504 1605.4367 1620.8524 1633.0421 2974.1759 2979.1570 2981.2165 3000.6561 3021.2243 3034.8959 3063.9355 3075.4412 3080.7905 3081.3958 3126.2936 3129.1968 3133.4493 3134.9636 3136.5199 3147.5697 3148.4662 3164.7162 3164.8573 3169.4556 3171.1240 3175.0498 3190.4279 3350.4679 3471.5262 3609.4267</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">4.8320 4.0409 4.8314 3.6502 4.4918 4.5119 6.2343 2.4236 5.5134 5.5367 5.5917 4.1143 2.5870 3.8858 4.8654 7.2526 5.1473 5.2223 6.4247 4.4595 4.1209 6.2712 2.0717 3.2483 1.6717 1.7868 4.9522 2.3852 4.9570 3.7742 5.3125 6.3682 6.3327 6.3487 5.3551 4.5714 3.6560 4.0824 4.2692 4.7058 3.9622 6.1057 5.3131 3.2630 6.0291 3.2353 7.2255 4.6127 4.9956 5.8133 3.4699 4.0594 2.1110 3.4525 2.0439 3.7804 2.0431 4.7043 5.2655 6.0815 3.8538 4.7616 1.0721 2.9000 2.9124 1.8926 1.2167 2.0080 1.5653 3.2661 5.2888 1.8823 3.2256 1.6317 2.8056 2.0999 1.7084 1.7061 5.2136 1.1555 2.2321 1.8861 2.8057 1.3866 1.4600 4.3648 1.3257 4.0105 1.3779 3.8519 2.1577 1.2577 2.7549 2.0073 3.8455 2.1672 1.3431 1.8916 2.3564 1.7374 1.3794 1.2980 1.9637 1.2095 1.1931 1.5300 1.4739 1.2912 1.8425 3.1941 1.7748 1.2120 2.1857 1.0716 4.2440 1.2873 2.3596 1.4282 2.3974 2.5514 3.1608 3.8080 1.2123 4.0337 1.1122 2.9432 1.8076 3.7709 2.3080 2.8508 1.2012 1.5457 1.0696 1.5991 1.0643 1.0419 1.7151 1.0836 3.9060 5.4068 4.5583 3.3686 1.9519 3.8140 5.3231 6.5727 5.8061 7.1533 1.0583 1.0318 1.0363 1.0593 1.1013 1.0546 1.1038 1.1049 1.1000 1.1010 1.1105 1.0898 1.0861 1.0858 1.1018 1.0912 1.0892 1.0944 1.0986 1.0698 1.0948 1.0987 1.0922 1.0753 1.0742 1.0868</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0002 0.0002 0.0008 0.0007 0.0027 0.0031 0.0093 0.0052 0.0135 0.0152 0.0205 0.0257 0.0173 0.0292 0.0389 0.0676 0.0554 0.0768 0.1019 0.0763 0.0775 0.1302 0.0551 0.0915 0.0510 0.0631 0.1852 0.0933 0.2199 0.1843 0.2994 0.4047 0.4346 0.4378 0.4017 0.3840 0.3348 0.3912 0.4316 0.5363 0.4739 0.7728 0.6825 0.4456 0.9094 0.4984 1.2081 0.7970 0.9188 1.0731 0.6867 0.8282 0.4492 0.7758 0.4683 0.9162 0.5073 1.2319 1.5450 1.8111 1.1729 1.4842 0.3504 0.9737 1.0125 0.6637 0.4357 0.7212 0.5868 1.2453 2.0602 0.7688 1.3362 0.7083 1.2362 0.9434 0.7964 0.7995 2.4615 0.5505 1.1264 0.9639 1.4920 0.7437 0.8067 2.4185 0.7713 2.3691 0.8220 2.3786 1.3348 0.8289 1.8409 1.3617 2.6740 1.5299 0.9867 1.3959 1.7770 1.3590 1.0832 1.0395 1.5982 0.9982 0.9879 1.2982 1.2615 1.1236 1.6186 2.9591 1.6778 1.1559 2.1180 1.0511 4.1866 1.2844 2.3908 1.5104 2.5474 2.7461 3.4803 4.3419 1.3849 4.6759 1.3036 3.4947 2.1834 4.5787 2.8684 3.5468 1.5219 1.9633 1.3646 2.0469 1.3676 1.3396 2.2274 1.4147 5.2664 7.4311 6.4238 4.8068 2.8235 5.5999 7.9324 9.9812 8.9871 11.2396 5.5155 5.3955 5.4266 5.6198 5.9226 5.7231 6.1052 6.1575 6.1515 6.1591 6.3949 6.2874 6.2828 6.2874 6.3860 6.3696 6.3616 6.4581 6.4834 6.3315 6.4867 6.5258 6.5501 7.1122 7.6275 8.3418</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.2645 0.7480 2.8316 0.8466 0.4061 0.5009 1.5925 1.1172 2.7177 3.9442 10.4092 8.5577 1.5886 5.0769 44.2526 32.1579 5.6119 2.3104 16.1109 0.4493 5.8065 18.6146 5.0402 4.4426 0.9637 2.3562 0.8450 6.0888 7.5578 17.6321 5.8300 25.1680 2.1329 16.1452 57.6107 12.8223 8.9407 65.5313 11.4497 6.0068 20.3798 23.0892 16.1073 14.5207 0.0540 4.7025 6.3693 11.9099 9.9261 9.0165 8.2931 12.0410 95.0927 14.1693 68.7419 28.2208 127.1780 20.0957 5.8618 23.5081 9.5338 12.4387 6.1104 85.7183 4.6205 58.1325 1.2688 6.7828 13.3215 107.8627 8.4462 173.2826 16.9538 28.3989 3.4063 8.9508 13.4643 11.3799 13.4730 94.3808 1.3513 1.8126 46.9824 3.1070 2.6303 2.8831 0.7095 64.0409 2.4514 1.7262 5.5723 4.9191 2.2137 12.6229 12.9115 87.4763 12.5939 64.6576 6.9348 4.2002 2.4525 8.8401 61.2338 4.3004 12.0123 1.0386 8.0553 11.0801 8.8641 18.7572 16.3363 0.4641 28.7851 1.8886 22.6754 18.2813 32.5666 22.7107 342.4334 42.7703 29.4790 75.9307 8.6130 35.9731 7.6805 18.0923 52.9111 152.1407 1.0682 1.1816 40.0695 34.8343 3.1088 141.6380 0.7743 13.7245 201.9471 18.9680 676.8162 139.4211 260.8091 270.3998 37.8192 47.0881 41.4933 241.6690 125.6114 85.8773 21.3554 47.5840 42.5175 25.9561 11.6884 7.4357 2.3477 25.1113 45.4737 49.8447 5.5540 9.3307 2.8397 2.8965 15.2254 3.0841 14.1994 84.9430 20.8800 652.4371 2.5934 15.9979 1.1897 16.8978 66.9300 98.5450</array>
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</module>
