<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-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="O"
                        id="a1"
                        x3="1.9382"
                        y3="-0.1759"
                        z3="-1.6732"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.7548"
                        y3="2.3883"
                        z3="-2.4166"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.0757"
                        y3="-1.1263"
                        z3="-0.8737"/>
                  <atom elementType="O" id="a4" x3="8.2479" y3="0.9343" z3="1.5325"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.4510"
                        y3="-0.5918"
                        z3="-0.0324"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.1258"
                        y3="0.6286"
                        z3="0.2114"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.0931"
                        y3="-0.5119"
                        z3="0.2405"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.8765"
                        y3="1.7128"
                        z3="1.0560"/>
                  <atom elementType="N" id="a9" x3="7.7597" y3="0.2314" z3="0.6150"/>
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                        id="a10"
                        x3="2.2284"
                        y3="0.7903"
                        z3="-0.6477"/>
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                        x3="1.2874"
                        y3="0.4672"
                        z3="0.5431"/>
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                        x3="3.7170"
                        y3="0.6406"
                        z3="-0.3084"/>
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                        x3="1.9802"
                        y3="2.1924"
                        z3="-1.2419"/>
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                        x3="-0.9712"
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                        z3="1.3386"/>
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                        id="a15"
                        x3="-2.3966"
                        y3="0.5211"
                        z3="0.8724"/>
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                        id="a16"
                        x3="4.4637"
                        y3="-0.2634"
                        z3="-1.0245"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.2404"
                        y3="1.4162"
                        z3="0.6976"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3712"
                        y3="-0.2890"
                        z3="-0.3146"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5714"
                        y3="-1.8488"
                        z3="0.1622"/>
                  <atom elementType="C"
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                        x3="-4.9130"
                        y3="1.0744"
                        z3="-0.1350"/>
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                        x3="-4.1515"
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                        z3="0.5648"/>
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                        id="a22"
                        x3="5.8171"
                        y3="-0.4003"
                        z3="-0.7157"/>
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                        x3="5.5938"
                        y3="1.2795"
                        z3="1.0064"/>
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                        x3="6.3822"
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                        z3="0.2999"/>
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                        z3="-0.9400"/>
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                        z3="1.1896"/>
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                        z3="-0.6347"/>
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                        x3="-4.6700"
                        y3="3.2958"
                        z3="0.7603"/>
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                        id="a29"
                        x3="-1.5624"
                        y3="-4.4331"
                        z3="0.0104"/>
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                        id="a30"
                        x3="-1.3081"
                        y3="-3.5239"
                        z3="-1.0162"/>
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                        id="a31"
                        x3="-2.3232"
                        y3="-4.0450"
                        z3="1.1133"/>
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                        id="a32"
                        x3="-6.6812"
                        y3="2.6953"
                        z3="-0.4334"/>
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                        id="a33"
                        x3="-5.9291"
                        y3="3.6371"
                        z3="0.2647"/>
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                        x3="-1.0205"
                        y3="-5.8203"
                        z3="-0.0707"/>
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                        y3="-0.5691"
                        z3="0.8605"/>
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                        x3="1.5281"
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                        z3="1.3918"/>
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                        z3="-1.5535"/>
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                        z3="-0.5333"/>
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                        x3="-0.3545"
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                        z3="-0.5811"/>
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                        id="a40"
                        x3="-0.8147"
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                        z3="1.6862"/>
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                        x3="-0.7732"
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                        z3="2.1795"/>
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                        x3="4.0720"
                        y3="-0.8819"
                        z3="-1.8242"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6411"
                        y3="2.1295"
                        z3="1.2535"/>
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                        x3="1.0586"
                        y3="0.0219"
                        z3="-2.0364"/>
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                        id="a45"
                        x3="6.4014"
                        y3="-1.1171"
                        z3="-1.2873"/>
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                        id="a46"
                        x3="6.0000"
                        y3="1.8977"
                        z3="1.8031"/>
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                        x3="3.6817"
                        y3="2.5031"
                        z3="-2.1476"/>
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                        x3="-1.6171"
                        y3="-1.5285"
                        z3="-1.7490"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.4208"
                        y3="-2.4534"
                        z3="2.0527"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.7811"
                        y3="0.6904"
                        z3="-1.1783"/>
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                        id="a51"
                        x3="-4.0918"
                        y3="4.0428"
                        z3="1.2992"/>
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                        id="a52"
                        x3="-0.7164"
                        y3="-3.8139"
                        z3="-1.8803"/>
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                        id="a53"
                        x3="-2.5264"
                        y3="-4.7437"
                        z3="1.9206"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.6611"
                        y3="2.9606"
                        z3="-0.8194"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.3213"
                        y3="4.6376"
                        z3="0.4219"/>
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                        id="a56"
                        x3="-0.0291"
                        y3="-5.8637"
                        z3="0.3911"/>
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                        id="a57"
                        x3="-1.6776"
                        y3="-6.5317"
                        z3="0.4410"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.9379"
                        y3="-6.1520"
                        z3="-1.1113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
               </bondArray>
               <formula concise="C 25 H 24 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.29129999999964</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/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/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-26162.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=000063632.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">000063632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 27 28 28 29 29 29 30 31 32 32 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 44 13 47 18 9 9 11 14 39 15 18 19 15 21 24 11 12 13 35 36 16 17 37 38 15 40 41 22 42 23 43 20 25 26 21 27 28 24 45 24 46 30 48 31 49 32 50 33 51 30 31 34 52 53 33 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4385 0.972 1.4207 0.9719 1.2288 1.2547 1.2549 1.4606 1.4456 1.0177 1.397 1.4112 1.4372 1.2978 1.3984 1.42 1.5517 1.5341 1.5429 1.0984 1.0964 1.3739 1.3739 1.0948 1.0953 1.5152 1.0928 1.0966 1.3949 1.0842 1.3949 1.0849 1.4781 1.3893 1.3893 1.3949 1.4 1.3998 1.395 1.0872 1.3949 1.0872 1.3949 1.0865 1.3949 1.0866 1.3943 1.0864 1.3955 1.0875 1.3947 1.3949 1.4915 1.0867 1.0868 1.3928 1.0861 1.0861 1.0945 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">10 13 11 11 14 15 15 18 15 4 4 5 1 1 1 11 11 12 6 6 6 10 10 35 10 10 16 2 2 2 10 10 37 6 6 6 15 15 40 7 7 8 12 12 22 12 12 23 3 3 7 7 7 25 18 18 21 8 8 20 16 16 24 17 17 24 9 9 22 19 19 30 19 19 31 20 20 32 21 21 33 30 30 31 25 25 29 26 26 29 27 27 33 28 28 32 29 29 29 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 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="102">44 47 14 39 39 18 19 19 21 5 24 24 11 12 13 12 13 13 10 35 36 35 36 36 16 17 17 10 37 38 37 38 38 15 40 41 40 41 41 8 14 14 22 42 42 23 43 43 7 20 20 25 26 26 21 27 27 20 28 28 24 45 45 24 46 46 22 23 23 30 48 48 31 49 49 32 50 50 33 51 51 31 34 34 29 52 52 29 53 53 33 54 54 32 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">108.1953 107.903 111.3481 109.2405 110.1633 120.8441 122.1074 117.0177 118.8748 122.0341 118.985 118.981 106.5514 106.7308 107.6598 113.4774 112.7806 109.2656 112.9214 109.094 108.8193 108.6415 109.7086 107.512 118.4441 118.4589 123.097 110.8571 105.6937 108.9111 110.7839 112.7711 107.5217 106.1623 111.9575 110.7633 111.4772 108.5432 107.9106 123.9629 120.1892 115.7982 118.4576 124.295 117.2469 118.4511 122.4066 119.1418 126.2002 118.2722 115.4614 119.5889 119.6027 120.8084 118.6733 120.6241 120.6907 122.085 118.9542 118.9503 119.9952 118.0194 121.9854 120.0052 117.9712 122.0236 120.0053 120.0008 119.9939 119.5995 121.007 119.3917 119.5859 120.8894 119.5246 119.7777 121.4076 118.8145 120.6108 120.2005 119.1884 120.0029 120.0025 119.9946 119.9962 119.2992 120.7045 120.0071 119.302 120.6907 119.9821 120.0082 120.0097 119.9883 119.9816 120.03 110.0614 111.1437 111.1444 108.695 108.6947 107.0011</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">44 44 44 47 47 47 14 14 14 39 39 39 11 11 11 39 39 39 18 18 19 19 15 15 19 19 15 15 18 18 21 21 15 15 4 4 5 5 1 1 1 12 12 12 13 13 13 1 1 11 11 13 13 1 1 1 11 11 11 12 12 12 10 10 17 17 10 10 16 16 6 6 40 40 41 41 12 12 42 42 12 12 43 43 3 3 7 7 7 7 26 26 7 7 25 25 18 18 27 27 18 18 21 21 8 8 20 20 16 16 45 45 17 17 46 46 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 51 31 31 34 34 30 30 34 34 30 30 30 31 31 31 27 27 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 25 25 25 25 26 26 26 26 21 21 21 21 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 30 30 30 30 31 31 31 31 34 34 34 34 34 34 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">11 12 13 10 37 38 10 35 36 10 35 36 15 40 41 15 40 41 8 14 8 14 3 20 3 20 25 26 25 26 7 14 20 28 22 23 22 23 6 35 36 6 35 36 6 35 36 16 17 16 17 16 17 2 37 38 2 37 38 2 37 38 22 42 22 42 23 43 23 43 7 8 7 8 7 8 24 45 24 45 24 46 24 46 21 27 21 27 30 48 30 48 31 49 31 49 8 28 8 28 32 50 32 50 33 51 33 51 9 23 9 23 9 22 9 22 29 52 29 52 29 53 29 53 33 54 33 54 32 55 32 55 25 52 25 52 26 53 26 53 56 57 58 56 57 58 28 55 28 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">70.1904 -168.2548 -51.0436 -72.8567 167.0452 51.779 179.3646 58.4586 -58.5666 57.4669 -63.4391 179.5357 179.5722 -58.5673 61.928 -59.0666 62.7939 -176.7108 3.5239 -173.8016 -174.3992 8.2753 -178.9504 -1.979 -0.9251 176.0463 -92.0073 87.9814 89.9942 -90.017 -1.9051 175.5273 -1.1055 -179.9136 -179.9585 0.0063 0.0092 179.9741 -63.5087 57.6543 174.9234 179.3294 -59.5075 57.7615 54.3998 175.5629 -67.168 2.9072 -177.0573 119.9643 -60.0002 -113.237 66.7985 -56.2382 60.7765 -178.6553 -173.4937 -56.479 64.0891 59.3126 176.3273 -63.1046 -179.9637 0.2973 -0.0009 -179.74 179.9703 -0.2759 0.0076 179.7613 87.5366 -89.9997 -34.6298 147.8338 -153.3513 29.1123 -0.0004 -179.9533 179.7571 -0.1958 -0.0129 179.9424 -179.7748 0.1804 176.4356 -2.3209 -0.7897 -179.5461 179.9977 -0.4967 0.0091 179.5146 -179.9946 -0.0446 -0.006 179.944 2.3944 -178.7974 -178.85 -0.0419 178.7974 -1.052 0.0662 -179.7832 178.8992 -0.8856 0.0533 -179.7315 179.9598 -0.005 -0.0892 179.9459 -179.9531 0.0118 0.0935 -179.9416 -0.0063 -179.9729 -179.52 0.5135 0.0001 179.8723 -179.9505 -0.0784 -0.1012 -179.9981 179.7522 -0.1448 -0.0891 -179.9726 179.6978 -0.1857 0.0006 179.9666 -179.9782 -0.0121 0.0025 -179.8678 179.9813 0.1109 89.9808 -149.5485 -30.49 -89.998 30.4728 149.5312 0.1127 179.9962 -179.9903 -0.1068</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">323</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 164664 LenC2= 23816 LenP2D= 70809.</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= 388 RedAO= T EigKep= 5.06D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 38 out of a maximum of 323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="313">2.78398 1.89005 2.79274 1.87300 2.38685 2.44120 2.44016 2.78151 2.79774 1.94557 2.66966 2.73089 2.75707 2.50267 2.65976 2.80440 2.93236 2.90929 2.94291 2.11088 2.09284 2.67906 2.68713 2.07789 2.08946 2.87684 2.10649 2.08272 2.66247 2.06649 2.65952 2.07102 2.78664 2.66942 2.66522 2.70443 2.68248 2.68765 2.66666 2.06600 2.66892 2.06572 2.66319 2.06831 2.66914 2.07020 2.65406 2.06909 2.65429 2.06759 2.68410 2.67958 2.86870 2.07173 2.07147 2.69154 2.06935 2.07042 2.09141 2.08474 2.08861 1.84118 1.91405 1.99963 1.92033 1.97247 2.13124 2.11625 2.03568 2.06862 2.16482 2.05886 2.05951 1.84732 1.92977 1.86322 1.91760 1.95142 1.95112 1.91943 1.98831 1.90502 1.87047 1.90942 1.86942 2.09943 2.10649 2.07696 1.90407 1.84706 1.94278 1.89432 1.95893 1.91275 1.95425 1.97301 1.89307 1.92787 1.82900 1.87900 2.15428 2.07655 2.05232 2.10996 2.06262 2.11057 2.11125 2.09986 2.07207 2.10747 2.18610 1.98955 2.09080 2.09327 2.09875 2.09154 2.09300 2.09861 2.13040 2.07182 2.08095 2.07162 2.12727 2.08429 2.06939 2.12875 2.08504 2.07985 2.07623 2.12711 2.08739 2.08834 2.10729 2.08785 2.09125 2.10395 2.09319 2.06311 2.12688 2.09513 2.06084 2.12721 2.06254 2.10520 2.11544 2.11536 2.08297 2.08485 2.11422 2.08362 2.08531 2.09405 2.09677 2.09237 2.10443 2.09026 2.08849 1.93797 1.94815 1.94294 1.87877 1.86904 1.88359 2.61966 -1.58766 0.53823 -1.38711 2.86094 0.78407 -3.05995 1.12322 -0.96513 0.97832 -1.12169 3.07315 2.76301 -1.32917 0.75325 -1.30172 0.88929 2.97172 0.03972 -3.09162 -3.09468 0.05716 3.11716 -0.03568 -0.03131 3.09903 -1.81049 1.36016 1.33792 -1.77462 -0.01103 3.12045 -0.01798 3.12994 3.14051 -0.00380 -0.00033 3.13855 -1.02821 1.14166 -3.12037 -3.11210 -0.94223 1.07893 0.99408 -3.11923 -1.09808 -0.12854 3.03965 1.90419 -1.21081 -2.20182 0.96637 -0.80178 1.20303 -2.96344 -2.81437 -0.80955 1.30716 1.31058 -2.96779 -0.85108 -3.12837 0.00494 -0.01293 3.12038 3.12729 -0.00837 0.01196 -3.12371 1.21864 -1.91331 -0.99695 2.15429 -3.01600 0.13524 0.00456 -3.14124 -3.12852 0.00886 -0.00264 3.13971 3.13312 -0.00772 3.13755 0.00537 0.00780 -3.12438 -3.13349 -0.01156 -0.02105 3.10089 3.13622 0.01229 0.02381 -3.10011 0.01882 -3.12913 -3.13222 0.00302 3.12967 -0.00929 -0.00247 -3.14143 3.13417 -0.00581 -0.00128 -3.14126 -3.13927 0.00512 0.00642 -3.13237 3.13832 -0.00606 -0.00400 3.13480 0.00348 -3.14019 -3.11824 0.02128 -0.00909 -3.14154 3.11470 -0.01775 0.00019 -3.14084 3.13904 -0.00198 -0.00100 3.14152 3.13892 -0.00175 0.01092 -3.12859 -3.12778 0.01589 -0.00810 3.12434 3.13059 -0.02016 1.21613 -2.97059 -0.86456 -1.92249 0.17398 2.28001 0.00156 -3.14095 -3.14060 0.00007</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">0.000014 0.000004 0.015499 0.002117</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.546653e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 27 28 28 29 29 29 30 31 32 32 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">10 44 13 47 18 9 9 11 14 39 15 18 19 15 21 24 11 12 13 35 36 16 17 37 38 15 40 41 22 42 23 43 20 25 26 21 27 28 24 45 24 46 30 48 31 49 32 50 33 51 30 31 34 52 53 33 54 55 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4732 1.0002 1.4779 0.9912 1.2631 1.2918 1.2913 1.4719 1.4806 1.0296 1.4128 1.4451 1.459 1.3243 1.4075 1.484 1.5517 1.5395 1.5573 1.117 1.1075 1.4177 1.4219 1.0996 1.1057 1.5223 1.1147 1.1021 1.4089 1.0935 1.4074 1.0959 1.4746 1.4126 1.4104 1.4311 1.4195 1.4222 1.4111 1.0933 1.4123 1.0931 1.4093 1.0945 1.4124 1.0955 1.4045 1.0949 1.4046 1.0941 1.4203 1.418 1.518 1.0963 1.0962 1.4243 1.0951 1.0956 1.1067 1.1032 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">10 13 11 11 14 15 15 18 15 4 4 5 1 1 1 11 11 12 6 6 6 10 10 35 10 10 16 2 2 2 10 10 37 6 6 6 15 15 40 7 7 8 12 12 22 12 12 23 3 3 7 7 7 25 18 18 21 8 8 20 16 16 24 17 17 24 9 9 22 19 19 30 19 19 31 20 20 32 21 21 33 30 30 31 25 25 29 26 26 29 27 27 33 28 28 32 29 29 29 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 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="102">44 47 14 39 39 18 19 19 21 5 24 24 11 12 13 12 13 13 10 35 36 35 36 36 16 17 17 10 37 38 37 38 38 15 40 41 40 41 41 8 14 14 22 42 42 23 43 43 7 20 20 25 26 26 21 27 27 20 28 28 24 45 45 24 46 46 22 23 23 30 48 48 31 49 49 32 50 50 33 51 51 31 34 34 29 52 52 29 53 53 33 54 54 32 55 55 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">105.4911 109.6666 114.5596 110.0212 113.007 122.1112 121.2537 116.634 118.5246 124.0357 117.9637 118.0006 105.8414 110.5668 106.7558 109.8649 111.8128 111.7935 109.9773 113.9197 109.1486 107.1693 109.4024 107.1113 120.2866 120.6934 119.0027 109.099 105.83 111.3115 108.5369 112.24 109.5872 111.972 113.042 108.4605 110.4563 104.7983 107.6634 123.4302 118.9761 117.5913 120.8911 118.1804 120.9268 120.9648 120.3134 118.7209 120.7491 125.2538 113.9937 119.791 119.9389 120.2489 119.8361 119.9199 120.2419 122.0626 118.7067 119.2297 118.6951 121.8832 119.4212 118.5674 121.968 119.4645 119.1662 118.9594 121.8742 119.5987 119.653 120.7385 119.6254 119.819 120.5478 119.9308 118.2081 121.8609 120.0423 118.0772 121.8805 118.1753 120.6236 121.2009 121.2007 119.3461 119.453 121.1357 119.3823 119.4799 119.9802 120.1364 119.8834 120.575 119.7635 119.6615 111.0306 111.6221 111.328 107.6392 107.0924 107.9234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">44 44 44 47 47 47 14 14 14 39 39 39 11 11 11 39 39 39 18 18 19 19 15 15 19 19 15 15 18 18 21 21 15 15 4 4 5 5 1 1 1 12 12 12 13 13 13 1 1 11 11 13 13 1 1 1 11 11 11 12 12 12 10 10 17 17 10 10 16 16 6 6 40 40 41 41 12 12 42 42 12 12 43 43 3 3 7 7 7 7 26 26 7 7 25 25 18 18 27 27 18 18 21 21 8 8 20 20 16 16 45 45 17 17 46 46 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 51 31 31 34 34 30 30 34 34 30 30 30 31 31 31 27 27 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">10 10 10 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 25 25 25 25 26 26 26 26 21 21 21 21 27 27 27 27 28 28 28 28 24 24 24 24 24 24 24 24 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 30 30 30 30 31 31 31 31 34 34 34 34 34 34 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">11 12 13 10 37 38 10 35 36 10 35 36 15 40 41 15 40 41 8 14 8 14 3 20 3 20 25 26 25 26 7 14 20 28 22 23 22 23 6 35 36 6 35 36 6 35 36 16 17 16 17 16 17 2 37 38 2 37 38 2 37 38 22 42 22 42 23 43 23 43 7 8 7 8 7 8 24 45 24 45 24 46 24 46 21 27 21 27 30 48 30 48 31 49 31 49 8 28 8 28 32 50 32 50 33 51 33 51 9 23 9 23 9 22 9 22 29 52 29 52 29 53 29 53 33 54 33 54 32 55 32 55 25 52 25 52 26 53 26 53 56 57 58 56 57 58 28 55 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">150.114 -90.9566 30.8522 -79.4554 163.9372 44.948 -175.3311 64.3477 -55.3048 56.0688 -64.2524 176.0951 158.3767 -76.0921 43.2229 -74.5386 50.9927 170.3077 2.2477 -177.1674 -177.349 3.2359 178.6227 -2.0206 -1.7629 177.5937 -103.6811 77.9872 76.7011 -101.6306 -0.6234 178.7993 -1.0165 179.3391 179.9272 -0.2283 -0.0343 179.8102 -58.9171 65.4056 -178.7893 -178.3097 -53.987 61.8181 56.9542 -178.7232 -62.918 -7.3775 174.1495 109.0823 -69.3907 -126.1705 55.3566 -45.9535 68.9174 -169.8096 -161.2665 -46.3956 74.8774 75.0772 -170.0519 -48.7789 -179.2347 0.292 -0.7361 178.7906 179.1743 -0.486 0.682 -178.9783 69.8718 -109.5774 -57.0672 123.4836 -172.7571 7.7937 0.2585 -179.9827 -179.2552 0.5036 -0.1511 179.8912 179.5145 -0.4432 179.7669 0.3019 0.4439 -179.021 -179.5381 -0.6645 -1.2116 177.662 179.6939 0.7061 1.3699 -177.6179 1.0627 -179.2947 -179.4741 0.1685 179.324 -0.5266 -0.1387 -179.9894 179.5841 -0.3259 -0.0705 -179.9805 -179.8673 0.2929 0.3678 -179.472 179.8145 -0.3454 -0.2268 179.6133 0.1994 -179.9218 -178.6617 1.2171 -0.521 -179.9933 178.4592 -1.0131 0.0107 -179.9571 179.8557 -0.1121 -0.0568 179.9955 179.8497 -0.098 0.6311 -179.2475 -179.1972 0.9241 -0.4694 179.0024 179.3579 -1.1703 70.099 -169.7939 -49.1206 -109.7241 10.383 131.0563 0.0878 -179.9644 -179.9443</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.9382"
                                 y3="-0.1759"
                                 z3="-1.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.7548"
                                 y3="2.3883"
                                 z3="-2.4166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.0757"
                                 y3="-1.1263"
                                 z3="-0.8737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="8.2479" y3="0.9343" z3="1.5325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.4510"
                                 y3="-0.5918"
                                 z3="-0.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.1258"
                                 y3="0.6286"
                                 z3="0.2114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.0931"
                                 y3="-0.5119"
                                 z3="0.2405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.8765"
                                 y3="1.7128"
                                 z3="1.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="7.7597" y3="0.2314" z3="0.6150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2284"
                                 y3="0.7903"
                                 z3="-0.6477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2874"
                                 y3="0.4672"
                                 z3="0.5431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.7170"
                                 y3="0.6406"
                                 z3="-0.3084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9802"
                                 y3="2.1924"
                                 z3="-1.2419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.9712"
                                 y3="0.3052"
                                 z3="1.3386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.3966"
                                 y3="0.5211"
                                 z3="0.8724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4637"
                                 y3="-0.2634"
                                 z3="-1.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.2404"
                                 y3="1.4162"
                                 z3="0.6976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3712"
                                 y3="-0.2890"
                                 z3="-0.3146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.5714"
                                 y3="-1.8488"
                                 z3="0.1622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.9130"
                                 y3="1.0744"
                                 z3="-0.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.1515"
                                 y3="2.0104"
                                 z3="0.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.8171"
                                 y3="-0.4003"
                                 z3="-0.7157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.5938"
                                 y3="1.2795"
                                 z3="1.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.3822"
                                 y3="0.3712"
                                 z3="0.2999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.8146"
                                 y3="-2.2264"
                                 z3="-0.9400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.8298"
                                 y3="-2.7476"
                                 z3="1.1896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.1767"
                                 y3="1.4112"
                                 z3="-0.6347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.6700"
                                 y3="3.2958"
                                 z3="0.7603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.5624"
                                 y3="-4.4331"
                                 z3="0.0104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.3081"
                                 y3="-3.5239"
                                 z3="-1.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.3232"
                                 y3="-4.0450"
                                 z3="1.1133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.6812"
                                 y3="2.6953"
                                 z3="-0.4334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.9291"
                                 y3="3.6371"
                                 z3="0.2647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.0205"
                                 y3="-5.8203"
                                 z3="-0.0707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.4659"
                                 y3="-0.5691"
                                 z3="0.8605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.5281"
                                 y3="1.1183"
                                 z3="1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.9365"
                                 y3="2.3031"
                                 z3="-1.5535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.2000"
                                 y3="2.9981"
                                 z3="-0.5333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.3545"
                                 y3="0.0324"
                                 z3="-0.5811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.8147"
                                 y3="-0.7190"
                                 z3="1.6862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.7732"
                                 y3="0.9807"
                                 z3="2.1795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.0720"
                                 y3="-0.8819"
                                 z3="-1.8242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6411"
                                 y3="2.1295"
                                 z3="1.2535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.0586"
                                 y3="0.0219"
                                 z3="-2.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.4014"
                                 y3="-1.1171"
                                 z3="-1.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.0000"
                                 y3="1.8977"
                                 z3="1.8031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.6817"
                                 y3="2.5031"
                                 z3="-2.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.6171"
                                 y3="-1.5285"
                                 z3="-1.7490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.4208"
                                 y3="-2.4534"
                                 z3="2.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.7811"
                                 y3="0.6904"
                                 z3="-1.1783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.0918"
                                 y3="4.0428"
                                 z3="1.2992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.7164"
                                 y3="-3.8139"
                                 z3="-1.8803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.5264"
                                 y3="-4.7437"
                                 z3="1.9206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.6611"
                                 y3="2.9606"
                                 z3="-0.8194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.3213"
                                 y3="4.6376"
                                 z3="0.4219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.0291"
                                 y3="-5.8637"
                                 z3="0.3911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.6776"
                                 y3="-6.5317"
                                 z3="0.4410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.9379"
                                 y3="-6.1520"
                                 z3="-1.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.29129999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1923688 0.0531522 0.0448562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-14.21741 -14.07440 -14.00707 -14.00170 -10.01289 -9.99594 -9.98400 -9.97730 -9.96435 -9.95386 -9.94761 -9.94533 -9.94369 -9.94316 -9.94084 -9.93929 -9.93807 -9.93172 -9.92846 -9.92823 -9.92634 -9.92224 -9.92149 -9.92118 -9.91618 -9.91364 -9.91303 -9.91025 -9.90112 -1.14725 -0.98620 -0.97920 -0.97643 -0.95083 -0.93278 -0.86764 -0.86343 -0.84099 -0.80829 -0.79321 -0.77729 -0.73107 -0.72727 -0.72033 -0.70959 -0.70676 -0.69750 -0.66754 -0.65055 -0.64817 -0.62233 -0.60362 -0.59549 -0.58977 -0.58203 -0.56941 -0.55876 -0.55366 -0.54708 -0.52124 -0.51371 -0.50239 -0.49760 -0.49349 -0.48396 -0.46908 -0.46258 -0.45822 -0.45803 -0.44718 -0.44429 -0.43648 -0.43430 -0.42920 -0.42679 -0.42156 -0.41484 -0.40810 -0.40600 -0.40536 -0.40235 -0.39703 -0.39332 -0.38928 -0.38542 -0.37184 -0.37056 -0.36054 -0.36035 -0.35972 -0.34768 -0.34587 -0.34321 -0.33669 -0.33428 -0.33016 -0.32546 -0.32260 -0.32156 -0.30518 -0.28888 -0.27397 -0.27019 -0.26940 -0.26368 -0.26253 -0.25379 -0.24681 -0.24573 -0.23940 -0.23650 -0.23055 -0.22241 -0.21797 -0.21407 -0.19530</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.13569 -0.07758 -0.07388 -0.07078 -0.05918 -0.05716 -0.04391 -0.01493 0.00546 0.02098 0.03381 0.05852 0.06745 0.07078 0.07580 0.07705 0.08213 0.09171 0.09584 0.09935 0.10940 0.11338 0.11462 0.11744 0.12189 0.12557 0.12737 0.13009 0.13180 0.13452 0.13735 0.13812 0.13971 0.14257 0.14652 0.15218 0.15431 0.15623 0.15945 0.16472 0.16647 0.17623 0.17979 0.18287 0.18435 0.19019 0.19353 0.19575 0.19864 0.20727 0.21028 0.21135 0.22049 0.22301 0.23225 0.23444 0.23611 0.24021 0.24650 0.25389 0.25445 0.25742 0.25955 0.26232 0.27755 0.27908 0.28459 0.28665 0.29043 0.29384 0.29775 0.30050 0.30601 0.30743 0.31159 0.31426 0.31757 0.31883 0.32332 0.32723 0.32835 0.32983 0.33674 0.33773 0.34065 0.34607 0.34837 0.35132 0.35420 0.35952 0.36261 0.36549 0.37042 0.37283 0.37686 0.37852 0.39066 0.39393 0.39580 0.39861 0.40203 0.40351 0.40750 0.41525 0.41759 0.42122 0.42215 0.42373 0.42801 0.43414 0.43635 0.44709 0.44889 0.45270 0.45972 0.46840 0.47420 0.47949 0.48299 0.49125 0.49897 0.50106 0.51279 0.51328 0.52386 0.53615 0.54288 0.54694 0.55271 0.55806 0.56035 0.56391 0.57442 0.58274 0.58901 0.59969 0.61749 0.62178 0.62534 0.62761 0.63165 0.63710 0.64382 0.64984 0.65281 0.65306 0.66099 0.67062 0.67175 0.68074 0.68510 0.69772 0.70036 0.71416 0.71872 0.73007 0.73588 0.74081 0.75658 0.76711 0.77304 0.78363 0.79469 0.81291 0.82198 0.83362 0.83725 0.85871 0.86048 0.86549 0.87076 0.87575 0.88336 0.89200 0.89340 0.89721 0.90495 0.91238 0.91585 0.93821 0.94080 0.94430 0.95775 0.96044 0.96649 0.97583 0.98560 0.99316 1.00010 1.00772 1.01928 1.02867 1.03332 1.04505 1.05206 1.06350 1.07696 1.08489 1.08971 1.11440 1.12416 1.12676 1.12921 1.14013 1.15878 1.16518 1.17388 1.17969 1.19049 1.20625 1.22451 1.23463 1.24773 1.26057 1.27102 1.27857 1.29982 1.31187 1.35663 1.36450 1.38807 1.40116 1.46431 1.47226 1.48886 1.49840 1.53536 1.55357 1.61025 1.69091 1.72194 1.77904 1.82769 22.27754 22.29879 22.36085 22.49243 22.50743 22.51482 22.53298 22.54876 22.56559 22.57111 22.57768 22.58546 22.60081 22.61064 22.62159 22.64574 22.66076 22.66385 22.68394 22.69337 22.69884 22.70824 22.78429 22.79027 22.79873 31.34922 31.52038 31.53436 31.56981 41.46319 41.50219 41.55460 41.57146 41.57928</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="388">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="388">-18.79633 -18.79630 -18.78007 -18.76672 -18.74440 -14.21741 -14.07440 -14.00707 -14.00170 -10.01289 -9.99594 -9.98400 -9.97730 -9.96435 -9.95386 -9.94761 -9.94533 -9.94369 -9.94316 -9.94084 -9.93929 -9.93807 -9.93172 -9.92846 -9.92823 -9.92634 -9.92224 -9.92149 -9.92118 -9.91618 -9.91364 -9.91303 -9.91025 -9.90112 -1.14725 -0.98620 -0.97920 -0.97643 -0.95083 -0.93278 -0.86764 -0.86343 -0.84099 -0.80829 -0.79321 -0.77729 -0.73107 -0.72727 -0.72033 -0.70959 -0.70676 -0.69750 -0.66754 -0.65055 -0.64817 -0.62233 -0.60362 -0.59549 -0.58977 -0.58203 -0.56941 -0.55876 -0.55366 -0.54708 -0.52124 -0.51371 -0.50239 -0.49760 -0.49349 -0.48396 -0.46908 -0.46258 -0.45822 -0.45803 -0.44718 -0.44429 -0.43648 -0.43430 -0.42920 -0.42679 -0.42156 -0.41484 -0.40810 -0.40600 -0.40536 -0.40235 -0.39703 -0.39332 -0.38928 -0.38542 -0.37184 -0.37056 -0.36054 -0.36035 -0.35972 -0.34768 -0.34587 -0.34321 -0.33669 -0.33428 -0.33016 -0.32546 -0.32260 -0.32156 -0.30518 -0.28888 -0.27397 -0.27019 -0.26940 -0.26368 -0.26253 -0.25379 -0.24681 -0.24573 -0.23940 -0.23650 -0.23055 -0.22241 -0.21797 -0.21407 -0.19530 -0.13569 -0.07758 -0.07388 -0.07078 -0.05918 -0.05716 -0.04391 -0.01493 0.00546 0.02098 0.03381 0.05852 0.06745 0.07078 0.07580 0.07705 0.08213 0.09171 0.09584 0.09935 0.10940 0.11338 0.11462 0.11744 0.12189 0.12557 0.12737 0.13009 0.13180 0.13452 0.13735 0.13812 0.13971 0.14257 0.14652 0.15218 0.15431 0.15623 0.15945 0.16472 0.16647 0.17623 0.17979 0.18287 0.18435 0.19019 0.19353 0.19575 0.19864 0.20727 0.21028 0.21135 0.22049 0.22301 0.23225 0.23444 0.23611 0.24021 0.24650 0.25389 0.25445 0.25742 0.25955 0.26232 0.27755 0.27908 0.28459 0.28665 0.29043 0.29384 0.29775 0.30050 0.30601 0.30743 0.31159 0.31426 0.31757 0.31883 0.32332 0.32723 0.32835 0.32983 0.33674 0.33773 0.34065 0.34607 0.34837 0.35132 0.35420 0.35952 0.36261 0.36549 0.37042 0.37283 0.37686 0.37852 0.39066 0.39393 0.39580 0.39861 0.40203 0.40351 0.40750 0.41525 0.41759 0.42122 0.42215 0.42373 0.42801 0.43414 0.43635 0.44709 0.44889 0.45270 0.45972 0.46840 0.47420 0.47949 0.48299 0.49125 0.49897 0.50106 0.51279 0.51328 0.52386 0.53615 0.54288 0.54694 0.55271 0.55806 0.56035 0.56391 0.57442 0.58274 0.58901 0.59969 0.61749 0.62178 0.62534 0.62761 0.63165 0.63710 0.64382 0.64984 0.65281 0.65306 0.66099 0.67062 0.67175 0.68074 0.68510 0.69772 0.70036 0.71416 0.71872 0.73007 0.73588 0.74081 0.75658 0.76711 0.77304 0.78363 0.79469 0.81291 0.82198 0.83362 0.83725 0.85871 0.86048 0.86549 0.87076 0.87575 0.88336 0.89200 0.89340 0.89721 0.90495 0.91238 0.91585 0.93821 0.94080 0.94430 0.95775 0.96044 0.96649 0.97583 0.98560 0.99316 1.00010 1.00772 1.01928 1.02867 1.03332 1.04505 1.05206 1.06350 1.07696 1.08489 1.08971 1.11440 1.12416 1.12676 1.12921 1.14013 1.15878 1.16518 1.17388 1.17969 1.19049 1.20625 1.22451 1.23463 1.24773 1.26057 1.27102 1.27857 1.29982 1.31187 1.35663 1.36450 1.38807 1.40116 1.46431 1.47226 1.48886 1.49840 1.53536 1.55357 1.61025 1.69091 1.72194 1.77904 1.82769 22.27754 22.29879 22.36085 22.49243 22.50743 22.51482 22.53298 22.54876 22.56559 22.57111 22.57768 22.58546 22.60081 22.61064 22.62159 22.64574 22.66076 22.66385 22.68394 22.69337 22.69884 22.70824 22.78429 22.79027 22.79873 31.34922 31.52038 31.53436 31.56981 41.46319 41.50219 41.55460 41.57146 41.57928</array>
                     <matrix cols="388"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.963333"
                                 y3="-0.504388"
                                 z3="0.069674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.565583"
                                 y3="1.838145"
                                 z3="0.736844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.422882"
                                 y3="0.726011"
                                 z3="0.58566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.097544"
                                 y3="-2.042789"
                                 z3="-1.255895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.639316"
                                 y3="-2.658643"
                                 z3="1.050408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.270937"
                                 y3="1.63647"
                                 z3="-0.425221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.690666"
                                 y3="3.446641"
                                 z3="1.089708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.58188"
                                 y3="-4.311786"
                                 z3="-0.441485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.585945"
                                 y3="-3.337558"
                                 z3="-1.475048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.120724"
                                 y3="-3.952027"
                                 z3="0.819826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.764386"
                                 y3="2.914476"
                                 z3="-0.115797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.969745"
                                 y3="3.819299"
                                 z3="0.644787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.010998"
                                 y3="-5.69687"
                                 z3="-0.686631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.742075"
                                 y3="-0.446043"
                                 z3="1.368472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.469221"
                                 y3="1.315628"
                                 z3="1.212556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.721704"
                                 y3="1.399322"
                                 z3="-1.712701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.119655"
                                 y3="2.450182"
                                 z3="-1.278858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.171084"
                                 y3="-0.693647"
                                 z3="-0.239289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.027906"
                                 y3="-0.638992"
                                 z3="2.077686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.719922"
                                 y3="1.12391"
                                 z3="2.067423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.213093"
                                 y3="-1.556274"
                                 z3="-0.701515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.548887"
                                 y3="2.5654"
                                 z3="0.475804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.146226"
                                 y3="-0.798015"
                                 z3="-2.210615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.659919"
                                 y3="-1.342011"
                                 z3="-0.022101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.961927"
                                 y3="2.770775"
                                 z3="1.146788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.322579"
                                 y3="1.371517"
                                 z3="-2.969816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.116913"
                                 y3="-1.304758"
                                 z3="-2.063905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.076188"
                                 y3="-2.398774"
                                 z3="2.020839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.856269"
                                 y3="0.915856"
                                 z3="-1.005686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.061279"
                                 y3="4.125362"
                                 z3="1.67307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.185838"
                                 y3="-3.597205"
                                 z3="-2.462158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.143393"
                                 y3="-4.692486"
                                 z3="1.627797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.759693"
                                 y3="3.217143"
                                 z3="-0.457698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.360073"
                                 y3="4.814769"
                                 z3="0.883681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.089934"
                                 y3="-5.659486"
                                 z3="-0.793523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.243062"
                                 y3="-6.385042"
                                 z3="0.143823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.412859"
                                 y3="-6.138455"
                                 z3="-1.616695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.29129999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893017 0.0521707 0.0442048</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= 350 350 351 351 353 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31878 NPrTT= 164664 LenC2= 23757 LenP2D= 70395.</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= 388 RedAO= T EigKep= 5.71D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 354 354 354 354 354 MxSgAt= 58 MxSgA2= 58.</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">-1559.33465150509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1559.44031432731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105662822223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.12508637621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.315227951102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1559.63578788901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.510701512797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.25977990840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.376007980611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1559.98709364356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.727313735160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.04722230531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060128661755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07303667369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025814368377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07386157015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000824896460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07760124910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003739678953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07799349036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392241253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07801263339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019143031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07823406226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221428873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07822755859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006503667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07824318139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015622796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07825830933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015127946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826201734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003708008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826237256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826246189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826246356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826246374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07826246390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</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">-1560.07826246</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.555103666922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.030535525943e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.857152358418e+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=      474954 IEndB=      474954 NGot=   402653184 MDV=   402345803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345803 LenY=   402194818</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">-1.54337107e+00 -3.65828859e-01 7.23782735e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007625758 -0.021339323 -0.009815391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000229354 0.004859816 -0.025544655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012332671 -0.051444048 -0.022906350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014034475 0.031940301 0.038853599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022523279 -0.035064759 -0.029953738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015943777 0.014530152 -0.011175528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125487 -0.003945417 -0.003197147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005139897 0.020465836 0.005447734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565968 -0.000624971 0.000758332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003890836 0.003844256 0.009676657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013483488 0.006875041 0.003879562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061549599 -0.001698572 -0.010872475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010825896 0.005697502 0.008225029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018358285 -0.003161358 0.001315742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011649098 -0.002672436 0.015242553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025279338 -0.017704485 -0.011470265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017542517 0.010505043 0.016510611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012822315 0.042127264 0.011205323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000044845 0.009827778 0.000939188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007242036 -0.015118591 -0.003137482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010215527 0.012149043 0.007442511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933394 -0.012375137 -0.012140412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000727843 0.016354194 0.016542269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024015499 0.001623848 -0.006009696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007358283 0.002234830 -0.011050491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005733594 -0.003232278 0.013161253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010953451 -0.001235964 -0.005962512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000645490 0.018585562 0.006848597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003919735 -0.014680422 -0.002232850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002782561 0.005652283 -0.007651172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004952735 0.002495634 0.008173213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012012008 -0.005993676 -0.007861828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006218725 0.011447934 0.007151886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000498736 -0.008391304 -0.002300117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010017523 -0.009990453 0.003322424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183264 0.004308781 0.005680428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006075308 -0.001566686 0.001634792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954325 0.003213665 0.012634489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242926 -0.006672594 -0.008176957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001124094 -0.013798058 0.006637722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000869322 0.004341113 0.000046969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009652407 0.001647713 -0.001203478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004347907 0.003338654 0.002505119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011434717 0.002659746 -0.012381115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007473131 -0.001066092 0.001305125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007620753 -0.000434854 0.002154909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018044461 0.000997013 -0.001212027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027118 0.005337657 -0.004993281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147593 0.003791250 0.003226853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585336 -0.007428386 -0.001749591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005592782 0.000405329 0.002780408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068677 -0.003150437 -0.004194854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696082 -0.004993866 0.003337174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005668147 0.000966267 -0.002515283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001654447 0.006010464 0.001254536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007150757 -0.003861632 0.002454657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160063 -0.004383153 0.004165713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003177321 -0.002205017 -0.004806683</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061549599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012335288</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">-1560.13029111972</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13026188698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029232740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13037430844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112421457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13038878431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014475874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13035351344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035270878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039067103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037157597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039512193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004450893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039526473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039526644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039526664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039526661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039526674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</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">-1560.13039527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.552730777920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023914590002e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.825972592584e+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=      474954 IEndB=      474954 NGot=   402653184 MDV=   402345803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345803 LenY=   402194818</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="388">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="388">-18.805865 -18.805765 -18.794281 -18.775073 -18.743103 -14.216589 -14.069192 -14.003591 -13.993781 -10.013019 -9.995320 -9.988113 -9.984112 -9.964693 -9.960395 -9.954320 -9.952703 -9.948552 -9.946760 -9.945419 -9.943520 -9.941368 -9.937757 -9.931319 -9.928628 -9.924032 -9.922306 -9.922070 -9.919103 -9.918481 -9.918119 -9.917702 -9.915343 -9.902171 -1.114946 -0.969083 -0.964041 -0.959601 -0.938176 -0.911956 -0.848482 -0.837764 -0.826888 -0.790285 -0.782522 -0.761600 -0.720584 -0.716909 -0.714873 -0.702690 -0.693054 -0.691213 -0.657847 -0.647143 -0.639645 -0.617069 -0.597792 -0.588637 -0.576837 -0.568076 -0.562003 -0.550221 -0.543674 -0.537343 -0.509687 -0.506535 -0.502374 -0.490412 -0.475024 -0.474143 -0.464218 -0.459404 -0.457568 -0.445877 -0.442239 -0.434930 -0.429660 -0.428593 -0.425731 -0.421678 -0.414658 -0.411400 -0.409069 -0.395990 -0.393653 -0.392270 -0.389697 -0.385025 -0.383351 -0.376563 -0.365168 -0.361528 -0.357613 -0.354340 -0.347632 -0.346840 -0.337870 -0.336256 -0.332402 -0.329821 -0.323278 -0.322049 -0.319098 -0.311692 -0.308850 -0.300571 -0.275479 -0.268841 -0.264253 -0.263337 -0.262193 -0.259944 -0.243946 -0.242106 -0.240195 -0.238310 -0.236960 -0.221392 -0.215837 -0.208586 -0.185021 -0.144362 -0.080915 -0.075639 -0.075209 -0.057856 -0.055004 -0.051628 -0.018076 0.003981 0.015277 0.044737 0.054934 0.061080 0.066821 0.068571 0.072391 0.082156 0.087878 0.095303 0.098763 0.101415 0.104013 0.112542 0.114869 0.119900 0.120693 0.122394 0.126477 0.127804 0.131657 0.132493 0.136475 0.137380 0.141650 0.142095 0.143936 0.148157 0.150617 0.152645 0.159284 0.165376 0.166641 0.167917 0.173951 0.174844 0.178875 0.186235 0.190168 0.191982 0.197661 0.198568 0.202428 0.208165 0.209686 0.220628 0.229689 0.238412 0.241832 0.244755 0.247775 0.249393 0.254937 0.259540 0.261977 0.265767 0.274975 0.276406 0.281827 0.286895 0.289362 0.293474 0.297717 0.300549 0.300696 0.304606 0.309937 0.314346 0.317849 0.321841 0.322501 0.324329 0.328887 0.330347 0.334724 0.336715 0.339341 0.345470 0.349062 0.354032 0.355173 0.357388 0.363841 0.366385 0.370668 0.373622 0.376040 0.378016 0.384091 0.391256 0.391875 0.396495 0.399517 0.403775 0.406535 0.407176 0.408576 0.412971 0.422785 0.425729 0.428767 0.431814 0.434698 0.438908 0.445689 0.449247 0.458753 0.464968 0.473591 0.479189 0.489840 0.492295 0.494836 0.500049 0.505812 0.513182 0.514450 0.533166 0.536702 0.538664 0.546649 0.551409 0.564162 0.566761 0.576134 0.586832 0.590765 0.596275 0.608780 0.614250 0.617458 0.621282 0.621682 0.629787 0.631296 0.639887 0.651853 0.659590 0.666159 0.668478 0.669861 0.679123 0.686235 0.693831 0.704477 0.709409 0.730668 0.733538 0.743753 0.749187 0.774735 0.777577 0.794092 0.800638 0.808432 0.814646 0.826367 0.828424 0.839532 0.848405 0.856374 0.865415 0.876773 0.880969 0.887507 0.888449 0.901602 0.904544 0.910365 0.927304 0.940845 0.942065 0.948729 0.952885 0.959022 0.967038 0.973280 0.983196 0.986567 0.998106 1.006899 1.013374 1.023074 1.035071 1.038661 1.048710 1.059488 1.062444 1.080732 1.085736 1.089636 1.114119 1.131517 1.131757 1.145710 1.152533 1.160363 1.175786 1.190098 1.204876 1.207618 1.213750 1.229182 1.236584 1.258718 1.266318 1.273572 1.289248 1.297102 1.343638 1.354686 1.383419 1.392015 1.442915 1.449834 1.470601 1.484938 1.535765 1.540143 1.597196 1.651592 1.728428 1.736659 1.789830 22.277584 22.294603 22.358512 22.467421 22.498252 22.500824 22.528757 22.543181 22.557405 22.567513 22.569194 22.575194 22.598768 22.606295 22.614214 22.640881 22.652601 22.654285 22.670568 22.687361 22.691385 22.691627 22.749832 22.769903 22.772593 31.337604 31.517936 31.536543 31.557105 41.443233 41.456898 41.545721 41.553280 41.572759</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="388">29.116743 29.116905 29.118914 29.117615 29.117065 22.046828 22.044100 22.044901 22.048218 15.955363 15.955858 15.958833 15.954588 15.957919 15.955410 15.953790 15.953811 15.954020 15.954106 15.954199 15.957479 15.956425 15.954169 15.956572 15.951796 15.954246 15.955877 15.953904 15.954905 15.954884 15.955175 15.954741 15.954101 15.955963 2.497274 2.389190 2.301913 2.819379 2.634346 2.122847 1.951736 1.806023 1.583860 1.533838 1.645534 1.785154 1.651031 1.628868 1.653278 1.734541 1.630131 1.637217 1.728790 1.815343 1.550636 1.725666 1.684493 1.514145 1.668886 1.436517 1.739430 1.624223 1.555547 1.495193 1.353204 1.845147 1.410410 1.709459 1.609558 1.706389 1.618201 1.550751 1.612487 1.321439 1.657058 1.356341 1.328559 1.369233 1.803878 1.359732 1.401927 1.217786 1.377556 1.388633 1.268209 1.384893 1.183166 1.373251 0.979439 1.541510 1.593455 1.690291 1.317415 1.123104 1.383501 1.503868 1.416916 1.351055 1.453549 1.336290 1.487001 1.496636 1.339774 1.314924 1.945720 2.180378 2.228926 1.924610 1.389520 1.567295 2.268697 1.785446 2.570985 1.276903 2.159374 1.347269 1.443616 1.771547 2.357548 1.705557 1.711556 2.444147 1.715823 1.579891 1.488783 1.831423 1.447216 1.462294 1.799167 1.622637 1.880591 2.121220 1.827552 1.669937 1.673741 1.816272 1.550122 1.848181 1.322523 1.412799 1.425069 1.611213 1.381011 1.479798 1.313224 1.870199 1.552142 1.294720 1.623607 1.336165 1.452400 1.428780 1.376504 1.644480 1.493192 1.690569 1.255203 1.391105 1.532192 1.586664 1.857805 1.707704 1.586490 1.481182 1.547392 1.421574 1.390356 1.620774 1.284543 1.789161 1.418682 1.652108 1.793298 1.467702 1.519778 1.914623 1.929353 1.520568 1.502416 1.424496 1.714296 1.394814 1.392674 1.597222 1.427608 1.637058 1.655257 1.830859 1.465734 1.483692 1.657242 1.521298 1.611846 1.515840 1.698976 1.905556 1.512149 1.922290 1.741788 1.691721 1.647606 1.600335 1.959636 1.916823 1.737470 1.540955 1.777345 1.488381 1.841219 1.769950 1.960793 1.714525 1.881058 1.822013 2.016459 1.704626 2.151489 2.053931 1.688246 1.610706 2.029723 1.916513 2.030885 2.180251 2.142771 1.851054 2.043898 2.197362 2.188934 1.994364 2.021470 2.039292 1.990733 2.023716 1.870878 2.204281 2.129680 1.975793 1.811048 1.812931 1.732509 2.161500 2.169812 2.106300 2.491588 2.248877 2.163413 2.602960 2.166255 2.536155 1.827735 2.230023 2.202638 2.346972 2.398524 2.665022 3.009494 2.322834 2.462560 3.041750 2.816916 2.762354 2.488732 2.298492 2.366160 2.387056 2.133344 2.054575 2.288821 2.446917 2.521435 2.469231 2.135959 2.302999 2.437061 2.354533 2.301373 2.436424 2.404409 2.418756 2.347403 2.421514 2.398257 2.382623 2.787900 2.542400 2.502809 2.449603 2.834979 2.673175 2.583399 2.583982 2.857933 2.852692 2.859978 2.834352 2.693547 2.811810 2.872921 2.894447 2.898940 2.805127 2.802840 2.939948 2.916012 2.894021 2.877200 2.972718 2.782671 2.933282 2.840746 2.866474 3.004157 2.970807 2.975442 2.717081 2.567533 2.859189 2.897851 2.744403 2.783306 2.876891 2.699548 2.838176 2.866031 2.770372 2.811992 2.776386 2.651679 2.650054 2.822159 2.761439 2.772902 2.744802 2.827139 2.994462 2.824320 3.061253 2.814431 2.970722 2.917629 3.463051 3.179812 3.112337 3.537408 3.143934 3.341777 4.559850 4.543149 3.696227 4.734283 5.199942 5.352519 5.155427 57.408609 57.408484 57.407842 57.409613 57.410766 57.408852 57.410776 57.407688 57.399459 57.402132 57.407673 57.398080 57.404030 57.402773 57.396508 57.390688 57.392233 57.387202 57.398522 57.395498 57.398088 57.398045 57.384349 57.381802 57.383964 80.066607 80.072424 80.071850 80.068091 105.851780 105.850017 105.841005 105.842245 105.842972</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.552730777920D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT48134.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 15:27:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="388">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="388">1.13228 0.85946 0.93925 0.92722 1.10415 1.19541 1.16694 0.32190 0.44091 0.37208 1.13229 0.85950 0.94584 0.89156 1.01028 1.34844 1.10672 0.20411 0.51985 0.37828 1.13245 0.85922 0.97098 0.84559 1.16540 1.20362 1.03550 0.34240 0.32333 0.32924 1.13267 0.85889 0.98531 0.92038 1.29180 1.05732 0.97225 0.40228 0.31714 0.26345 1.13267 0.85889 0.98559 0.92103 1.21776 1.00038 1.10231 0.36112 0.28549 0.33463 1.15932 0.83089 0.83542 0.76744 0.91247 1.20931 0.94271 0.09697 0.40340 0.10484 1.15916 0.83090 0.81950 0.76283 1.01968 0.98470 1.10599 0.14830 0.13129 0.35527 1.15967 0.83029 0.88448 0.72931 0.98444 1.03767 0.94214 0.04588 0.09184 0.27751 1.15952 0.83050 0.89813 0.58210 1.02722 0.97178 0.97317 0.17816 0.17892 0.16736 1.17442 0.81374 0.73967 0.55008 0.89446 0.82911 0.80816 0.10409 -0.03167 -0.02203 1.17428 0.81412 0.73060 0.63912 0.80031 0.95381 0.90265 0.02195 0.26089 0.11841 1.17434 0.81374 0.75708 0.40899 0.90695 0.85041 0.86300 -0.14952 0.01245 -0.02621 1.17433 0.81413 0.74296 0.61703 0.90998 0.90439 0.80773 0.20252 0.14428 0.14056 1.17421 0.81407 0.73287 0.67097 0.84049 0.97251 0.87249 0.06561 0.25654 0.11552 1.17438 0.81391 0.77499 0.32802 0.90440 0.85746 0.79479 0.00217 0.12960 0.18631 1.17432 0.81394 0.75195 0.55960 0.91704 0.84992 0.87891 -0.00318 0.20000 0.22101 1.17429 0.81397 0.74851 0.53763 0.92825 0.86501 0.86633 0.09717 0.20990 0.15172 1.17441 0.81381 0.78674 0.20270 0.83139 0.92132 0.78512 0.12955 0.09543 0.15285 1.17428 0.81392 0.75976 0.33187 0.86133 0.81549 0.93450 0.07680 -0.14382 -0.09723 1.17425 0.81375 0.75289 0.44475 0.91467 0.89793 0.84073 -0.02892 -0.04899 0.12780 1.17430 0.81380 0.76535 0.34665 0.85433 0.94391 0.82188 0.05299 -0.02208 0.17486 1.17436 0.81396 0.75477 0.56048 0.94088 0.84312 0.84340 0.12536 0.17517 0.13641 1.17434 0.81397 0.75316 0.56739 0.92575 0.83973 0.86569 0.11280 0.16337 0.18925 1.17427 0.81394 0.76904 0.31518 0.80444 0.91118 0.91246 -0.05514 0.00055 -0.01867 1.17434 0.81396 0.75487 0.51568 0.81664 0.92814 0.89564 0.18762 0.10800 0.15405 1.17435 0.81396 0.75489 0.52389 0.81951 0.91492 0.90218 0.21672 0.04829 0.18358 1.17436 0.81398 0.75502 0.54905 0.89717 0.93103 0.79927 0.11628 0.08607 0.20480 1.17435 0.81397 0.75517 0.53721 0.90568 0.91856 0.80691 0.08495 0.15984 0.21435 1.17438 0.81399 0.76231 0.35665 0.80312 0.90643 0.88892 0.08191 -0.11039 -0.14862 1.17435 0.81400 0.75188 0.54857 0.82322 0.90876 0.90478 0.22975 0.08216 0.16713 1.17435 0.81401 0.75236 0.54507 0.81636 0.91761 0.90141 0.17419 0.15466 0.14723 1.17437 0.81410 0.75544 0.52561 0.91632 0.91019 0.80256 0.16864 -0.01278 0.18740 1.17439 0.81409 0.75886 0.50989 0.89650 0.93237 0.79274 0.03365 0.13732 0.16144 1.17414 0.81430 0.72540 0.71820 0.93077 0.88651 0.94154 0.22107 0.15156 0.24478 0.51710 0.25374 0.52050 0.26305 0.51666 0.22775 0.52184 0.27650 0.51559 0.24209 0.52078 0.25042 0.51368 0.22070 0.51093 0.17433 0.51911 0.21969 0.49710 0.15526 0.51098 0.19728 0.51091 0.19868 0.49738 0.15210 0.51906 0.24409 0.51692 0.22531 0.51368 0.21040 0.51615 0.22068 0.51911 0.23328 0.51907 0.23447 0.51963 0.24072 0.51966 0.24061 0.51110 0.24739 0.51322 0.25642 0.51318 0.25583</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.459594 -0.396869 -0.207723 -0.201507 -0.199868 -0.262799 -0.317608 0.016764 0.033146 0.139972 -0.416151 0.388776 -0.457894 -0.515291 0.033965 -0.363530 -0.392767 0.106679 0.473092 0.111133 0.074011 -0.367900 -0.405463 0.372743 -0.348945 -0.352302 -0.327021 -0.370990 0.471295 -0.404593 -0.397246 -0.241862 -0.211255 -0.808274 0.229155 0.216452 0.255598 0.201657 0.242319 0.228792 0.265619 0.314736 0.261206 0.347644 0.291743 0.290409 0.350518 0.236849 0.257772 0.275924 0.263174 0.247606 0.246461 0.239649 0.239737 0.241512 0.230360 0.230984</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="388">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="388">1.13234 0.85944 0.93982 0.93764 1.32652 1.07793 1.03619 0.52981 0.37945 0.26403 1.13236 0.85949 0.94557 0.91157 1.05278 1.29540 1.08553 0.27201 0.51465 0.37967 1.13252 0.85916 0.97393 0.86232 1.19355 1.15022 1.03221 0.37674 0.31859 0.33248 1.13276 0.85882 0.99150 0.93039 1.31362 0.95014 1.02163 0.42584 0.23447 0.34789 1.13276 0.85882 0.99163 0.93066 1.18631 1.01895 1.07986 0.35673 0.27114 0.37891 1.15931 0.83101 0.82721 0.77565 0.89600 1.13522 1.02564 0.10762 0.31348 0.24362 1.15924 0.83087 0.82027 0.79050 1.00302 0.98038 1.08943 0.16294 0.16916 0.34414 1.15973 0.83028 0.88562 0.74564 0.97889 1.00972 0.95120 0.08113 0.10759 0.29917 1.15967 0.83046 0.89534 0.64545 1.00229 0.94326 0.96145 0.18163 0.06930 0.28417 1.17447 0.81377 0.73616 0.57332 0.88494 0.75693 0.86849 0.03655 -0.00327 0.04053 1.17433 0.81417 0.73144 0.64445 0.79928 0.94780 0.88526 0.04084 0.24967 0.10616 1.17444 0.81378 0.75497 0.46191 0.90133 0.90414 0.76291 -0.13307 -0.19553 0.15691 1.17441 0.81412 0.74128 0.65813 0.95226 0.91258 0.72150 0.23620 0.17356 0.07026 1.17426 0.81411 0.72833 0.69438 0.83047 0.97161 0.85769 0.06695 0.23997 0.12468 1.17448 0.81400 0.78127 0.30411 0.89326 0.84530 0.78110 -0.01181 0.13895 0.16625 1.17438 0.81400 0.75062 0.58030 0.90358 0.93524 0.77437 0.02744 0.18579 0.23492 1.17436 0.81400 0.74886 0.56148 0.91732 0.91723 0.78599 0.10158 0.13725 0.21372 1.17451 0.81382 0.78645 0.24508 0.81108 0.90270 0.78146 0.14010 0.09062 0.14469 1.17434 0.81398 0.75781 0.36654 0.83569 0.80672 0.93791 0.14455 -0.14249 -0.16472 1.17429 0.81380 0.74987 0.46922 0.90932 0.88244 0.83758 -0.05658 -0.05249 0.11250 1.17438 0.81384 0.76390 0.39912 0.84483 0.92282 0.81356 0.05684 -0.01515 0.16351 1.17439 0.81401 0.75464 0.56983 0.93566 0.91688 0.75931 0.13016 0.10947 0.19258 1.17438 0.81401 0.75357 0.57594 0.91319 0.92811 0.77297 0.10263 0.13752 0.21013 1.17440 0.81399 0.76814 0.37337 0.77797 0.94776 0.84608 -0.06489 -0.18571 0.17220 1.17439 0.81397 0.75416 0.54501 0.78336 0.92177 0.90998 0.19777 0.12514 0.13234 1.17439 0.81401 0.75428 0.53277 0.79571 0.90090 0.91905 0.21968 0.06171 0.18600 1.17439 0.81400 0.75531 0.56165 0.89172 0.91707 0.79903 0.11755 0.08688 0.20522 1.17439 0.81401 0.75468 0.54991 0.90431 0.89904 0.80968 0.07875 0.15724 0.21790 1.17444 0.81404 0.76031 0.39539 0.77462 0.88969 0.90016 0.13969 -0.10522 -0.19325 1.17439 0.81404 0.75173 0.55866 0.79470 0.89665 0.92139 0.22709 0.04923 0.15358 1.17440 0.81404 0.75216 0.55873 0.79213 0.90784 0.91070 0.21431 0.16233 0.11828 1.17441 0.81414 0.75423 0.54229 0.91187 0.89423 0.80033 0.16282 0.01084 0.17885 1.17444 0.81412 0.75870 0.52689 0.89114 0.91622 0.78948 0.02876 0.14301 0.16268 1.17419 0.81432 0.72334 0.73277 0.92075 0.87727 0.93577 0.21834 0.15874 0.25102 0.51036 0.26872 0.51519 0.26929 0.50842 0.20179 0.51599 0.28023 0.49600 0.18394 0.51179 0.26477 0.51138 0.23436 0.50809 0.19647 0.51505 0.24081 0.46940 0.16396 0.50649 0.20619 0.50650 0.20581 0.48502 0.15454 0.51276 0.22456 0.51362 0.23474 0.50983 0.21842 0.51227 0.22742 0.51496 0.25182 0.51561 0.24972 0.51514 0.25083 0.51530 0.25129 0.50658 0.25599 0.51093 0.26244 0.50785 0.25830</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.483178 -0.449028 -0.231721 -0.207075 -0.205777 -0.314770 -0.349944 -0.048967 0.026975 0.118124 -0.393393 0.398212 -0.454295 -0.502449 0.113093 -0.380631 -0.371793 0.109488 0.469652 0.160051 0.062369 -0.356941 -0.382441 0.376694 -0.357900 -0.358502 -0.322817 -0.359894 0.450129 -0.341446 -0.404901 -0.244012 -0.205441 -0.806524 0.220923 0.215522 0.289786 0.203776 0.320066 0.223439 0.254262 0.295433 0.244143 0.366645 0.287323 0.287685 0.360433 0.262682 0.251641 0.271745 0.260309 0.233220 0.234676 0.234033 0.233406 0.237426 0.226636 0.233842</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">-7.85771801e-01 -7.45476044e-02 -4.14512759e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.9972 -0.1895 -0.1054</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0090</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-261.9319 -175.3472 -197.0816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9616 -20.9934 -1.9762</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-50.4783 36.1063 14.3720 -14.9616 -20.9934 -1.9762</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-671.5274 -48.9661 -21.5561 -39.6163 61.1922 -127.7047 2.6215 -32.5939 -3.6760 0.1210</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-29216.8383 -5356.5659 -1509.8939 -1554.2747 -1381.0939 -203.5901 -278.4572 -220.0232 -340.5358 -4664.7924 -4229.5066 -1201.2122 -366.5794 -206.1635 26.0821</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1560.1303953</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.353E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.088E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-37.5294063,26.8441853,10.685221,-11.1235784,-15.6080706,-1.4692723</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C25H24N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7857718 -0.0745476 -0.0414513</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.01002471"
                        y3="-0.95976927"
                        z3="-1.23305604">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009703 0.000016243 -0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001733 -0.000014332 0.000006841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000878 0.000000444 -0.000002355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005100 0.000003914 0.000001551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007374 -0.000005706 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016727 -0.000001697 0.000004877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010297 0.000006318 0.000011384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001182 0.000008270 0.000008830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008588 -0.000004873 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003168 -0.000029290 0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003161 0.000004108 -0.000009009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004089 -0.000011344 -0.000012357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005979 0.000016171 -0.000005089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012475 -0.000002086 -0.000012264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001035 -0.000008814 -0.000017972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000306 0.000003130 -0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012111 0.000005352 0.000004587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013143 0.000009968 -0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000588 -0.000003684 0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002609 -0.000004143 -0.000001786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000608 0.000001769 0.000000839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001930 -0.000000794 0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005660 0.000005110 -0.000007039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000002 -0.000008253 -0.000004590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009523 -0.000002750 0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008560 0.000011750 0.000009289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001616 0.000006750 0.000000242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000322 0.000000857 -0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019528 -0.000009274 0.000009027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001792 0.000005217 0.000002703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000212 -0.000001465 0.000001464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000736 0.000002262 0.000000350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002392 0.000001754 -0.000001387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008526 -0.000003759 0.000005851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000883 0.000002676 0.000003606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003046 0.000001268 0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000670 -0.000003435 -0.000004758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000005051 -0.000003693 0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000328 0.000001024 -0.000002730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000510 -0.000000018 0.000006038</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a19 a26" order="S"/>
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                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
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                  <bond atomRefs2="a34 a58" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.29129999999964</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063632</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H24N4O5)]</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="1.10675"
                        z3="-2.93045"/>
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                        y3="-0.97996"
                        z3="-0.95002"/>
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                        x3="2.24636"
                        y3="0.34068"
                        z3="-0.58236"/>
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                        y3="0.34818"
                        z3="0.68625"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.72578"
                        y3="0.48372"
                        z3="-0.18105"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81489"
                        y3="1.43717"
                        z3="-1.60055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0146"
                        y3="0.27123"
                        z3="1.43435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42125"
                        y3="0.60754"
                        z3="0.95922"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.61082"
                        y3="-0.6164"
                        z3="-0.30875"/>
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                        id="a17"
                        x3="4.21826"
                        y3="1.7065"
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                        id="a18"
                        x3="-4.46864"
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                        z3="-0.29128"/>
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                        id="a19"
                        x3="-2.61287"
                        y3="-1.70199"
                        z3="0.01442"/>
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                        id="a20"
                        x3="-4.98049"
                        y3="1.24834"
                        z3="0.02098"/>
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                        x3="-4.17817"
                        y3="2.15586"
                        z3="0.78307"/>
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                        id="a22"
                        x3="5.96333"
                        y3="-0.50439"
                        z3="0.06967"/>
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                        id="a23"
                        x3="5.56558"
                        y3="1.83815"
                        z3="0.73684"/>
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                        id="a24"
                        x3="6.42288"
                        y3="0.72601"
                        z3="0.58566"/>
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                        id="a25"
                        x3="-2.09754"
                        y3="-2.04279"
                        z3="-1.2559"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.63932"
                        y3="-2.65864"
                        z3="1.05041"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.27094"
                        y3="1.63647"
                        z3="-0.42522"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.69067"
                        y3="3.44664"
                        z3="1.08971"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.58188"
                        y3="-4.31179"
                        z3="-0.44149"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.58595"
                        y3="-3.33756"
                        z3="-1.47505"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.12072"
                        y3="-3.95203"
                        z3="0.81983"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.76439"
                        y3="2.91448"
                        z3="-0.1158"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.96975"
                        y3="3.8193"
                        z3="0.64479"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.0110"
                        y3="-5.69687"
                        z3="-0.68663"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.74208"
                        y3="-0.44604"
                        z3="1.36847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.46922"
                        y3="1.31563"
                        z3="1.21256"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.7217"
                        y3="1.39932"
                        z3="-1.7127"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.11965"
                        y3="2.45018"
                        z3="-1.27886"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.17108"
                        y3="-0.69365"
                        z3="-0.23929"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.02791"
                        y3="-0.63899"
                        z3="2.07769"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.71992"
                        y3="1.12391"
                        z3="2.06742"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.21309"
                        y3="-1.55627"
                        z3="-0.70152"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.54889"
                        y3="2.5654"
                        z3="0.4758"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.14623"
                        y3="-0.79802"
                        z3="-2.21062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.65992"
                        y3="-1.34201"
                        z3="-0.0221"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.96193"
                        y3="2.77078"
                        z3="1.14679"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.32258"
                        y3="1.37152"
                        z3="-2.96982"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.11691"
                        y3="-1.30476"
                        z3="-2.06391"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.07619"
                        y3="-2.39877"
                        z3="2.02084"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.85627"
                        y3="0.91586"
                        z3="-1.00569"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.06128"
                        y3="4.12536"
                        z3="1.67307"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.18584"
                        y3="-3.59721"
                        z3="-2.46216"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.14339"
                        y3="-4.69249"
                        z3="1.6278"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.75969"
                        y3="3.21714"
                        z3="-0.4577"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.36007"
                        y3="4.81477"
                        z3="0.88368"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.08993"
                        y3="-5.65949"
                        z3="-0.79352"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.24306"
                        y3="-6.38504"
                        z3="0.14382"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-1.41286"
                        y3="-6.13846"
                        z3="-1.6167"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a47" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a56" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a34 a57" order="S"/>
               </bondArray>
               <formula concise="C 25 H 24 N 4 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.29129999999964</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/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/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-15031.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=000063632-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063632</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000216 0.000059 0.092288 0.022716</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.540938e-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">3300.3121836147</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">912</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H24N4O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.871644"
                                 y3="1.184151"
                                 z3="1.126753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.215958"
                                 y3="-0.59195"
                                 z3="3.128478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.219737"
                                 y3="1.061176"
                                 z3="0.706077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.191597"
                                 y3="-2.058969"
                                 z3="-0.951254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.525254"
                                 y3="0.18051"
                                 z3="-0.673976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.151272"
                                 y3="-0.198773"
                                 z3="-0.262128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.251717"
                                 y3="0.298466"
                                 z3="-0.340467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.943782"
                                 y3="-2.00527"
                                 z3="-0.980183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.773288"
                                 y3="-0.869215"
                                 z3="-0.671426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.135926"
                                 y3="-0.197366"
                                 z3="0.68857">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.269789"
                                 y3="-0.412118"
                                 z3="-0.580907">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.625039"
                                 y3="-0.379598"
                                 z3="0.342865">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.694734"
                                 y3="-1.130407"
                                 z3="1.854731">
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                           <atom elementType="C"
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                                 z3="-1.377805">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.763172"
                                 z3="-0.884024">
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.739369"
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-4.575707"
                                 y3="0.098173"
                                 z3="0.2029">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.731341"
                                 y3="1.661138"
                                 z3="-0.309644">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.066113"
                                 y3="-1.288071"
                                 z3="0.091719">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.237896"
                                 y3="-2.290538"
                                 z3="-0.50596">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.856582"
                                 y3="0.589535"
                                 z3="-0.013346">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.498624"
                                 y3="-1.83301"
                                 z3="-0.319821">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.340375"
                                 y3="-0.698951"
                                 z3="-0.324888">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.246991"
                                 y3="2.200175"
                                 z3="0.902892">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.746042"
                                 y3="2.446878"
                                 z3="-1.480785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.361504"
                                 y3="-1.621112"
                                 z3="0.56715">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.729683"
                                 y3="-3.620146"
                                 z3="-0.620287">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.738716"
                                 y3="4.324179"
                                 z3="-0.240692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.754276"
                                 y3="3.52028"
                                 z3="0.93016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.246564"
                                 y3="3.767467"
                                 z3="-1.441877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.83433"
                                 y3="-2.938263"
                                 z3="0.448477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.013851"
                                 y3="-3.937937"
                                 z3="-0.148276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.18827"
                                 y3="5.738341"
                                 z3="-0.200486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.664905"
                                 y3="0.273283"
                                 z3="-1.369492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.407925"
                                 y3="-1.447192"
                                 z3="-0.949763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.599061"
                                 y3="-1.091107"
                                 z3="1.938464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.017284"
                                 y3="-2.176439"
                                 z3="1.69869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.284728"
                                 y3="0.738035"
                                 z3="0.143558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.09123"
                                 y3="0.316197"
                                 z3="-2.153639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.764415"
                                 y3="-1.419725"
                                 z3="-1.866325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.078955"
                                 y3="1.722753"
                                 z3="0.552691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.484828"
                                 y3="-2.539729"
                                 z3="0.010746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.988686"
                                 y3="1.17637"
                                 z3="2.120019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.541914"
                                 y3="1.440991"
                                 z3="-0.037998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.913734"
                                 y3="-2.811888"
                                 z3="-0.573638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.172041"
                                 y3="-0.834133"
                                 z3="3.22664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.275598"
                                 y3="1.594793"
                                 z3="1.814286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.159243"
                                 y3="2.034962"
                                 z3="-2.407993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.966888"
                                 y3="-0.828173"
                                 z3="1.018367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.080651"
                                 y3="-4.371521"
                                 z3="-1.079954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.378182"
                                 y3="3.934023"
                                 z3="1.873165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.26001"
                                 y3="4.374665"
                                 z3="-2.354423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.833367"
                                 y3="-3.198746"
                                 z3="0.813461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.388158"
                                 y3="-4.963656"
                                 z3="-0.238732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.089531"
                                 y3="5.733245"
                                 z3="-0.067742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.410004"
                                 y3="6.287491"
                                 z3="-1.131269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-1.614671"
                                 y3="6.311849"
                                 z3="0.642591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a47" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a56" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a34 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 25 H 24 N 4 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.29129999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H24N4O5/c1-17-6-10-19(11-7-17)28-23(27-22-5-3-2-4-21(22)24(28)31)14-26-15-25(32,16-30)18-8-12-20(13-9-18)29(33)34/h2-13,26,30,32H,14-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,16,17,25,26,22,23,14,11,13,29,12,19,24,20,21,15,18,10,6,8,7,9,2,3,1,4,5/E:(6,7)(8,9)(10,11)(12,13)(33,34)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.2,31.1,33.1,34.1/rA:58OOO1O1O1NNN2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s1;s6s10;s10;s2s10;s6;s7s8s14;s12;s12;s3s7;s7;s18;s8s20;s16;s17;s9s22s23;s19;s19;s20;s21;;s25s29;s26s29;s27;s28s32;s29;s11;s11;s13;s13;s6;s14;s14;s16;s17;s1;s22;s23;s2;s25;s26;s27;s28;s30;s31;s32;s33;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1893017 0.0521707 0.0442048</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= 31878 NPrTT= 164664 LenC2= 23757 LenP2D= 70395.</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= 388 RedAO= T EigKep= 5.71D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 354 354 354 354 354 MxSgAt= 58 MxSgA2= 58.</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">-1559.41681729943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1559.51507083725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098253537819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.21757268293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.297498154327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1559.64517407460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.427601391677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.21269744556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.432476629038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.03931523327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.826617787709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.07724937006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037934136787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.12262159043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045372220367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.12414568109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001524090660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.12930544472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005159763629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13011339366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807948941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13016394048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050546823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13036526152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201321039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13032926743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035994092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13038872739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059459968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039474953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006022139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039702151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002271974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039845887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001437362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039862234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039862907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039862967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.13039862982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</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">-1560.13039863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.552730666078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.023914560690e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.825972358581e+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=      475594 IEndB=      475594 NGot=   939524096 MDV=   939216075</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216075 LenY=   939065090</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523124 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 9.03D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.00D+03 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 2.25D+00 1.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 1.98D-03 3.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">140 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 2.86D-07 5.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 3.21D-11 7.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.20D-14 1.66D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.50D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 861 with 177 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 332.52 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">415.667 54.317 374.701 -34.706 15.219 207.177</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">679.910 82.058 804.261 -89.181 70.418 407.316</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">PT15369.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 05:13:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.80586 -18.80576 -18.79428 -18.77508 -18.74312 -14.21658 -14.06921 -14.00359 -13.99378 -10.01303 -9.99534 -9.98811 -9.98411 -9.96470 -9.96040 -9.95431 -9.95269 -9.94855 -9.94675 -9.94541 -9.94353 -9.94138 -9.93775 -9.93132 -9.92863 -9.92404 -9.92231 -9.92207 -9.91911 -9.91848 -9.91812 -9.91771 -9.91534 -9.90216 -1.11494 -0.96909 -0.96405 -0.95960 -0.93818 -0.91196 -0.84848 -0.83776 -0.82689 -0.79029 -0.78252 -0.76160 -0.72059 -0.71691 -0.71487 -0.70269 -0.69306 -0.69122 -0.65785 -0.64714 -0.63965 -0.61707 -0.59780 -0.58863 -0.57684 -0.56808 -0.56200 -0.55022 -0.54367 -0.53734 -0.50969 -0.50654 -0.50238 -0.49041 -0.47503 -0.47414 -0.46422 -0.45941 -0.45757 -0.44588 -0.44224 -0.43493 -0.42966 -0.42859 -0.42573 -0.42168 -0.41466 -0.41140 -0.40907 -0.39599 -0.39366 -0.39227 -0.38970 -0.38503 -0.38335 -0.37656 -0.36517 -0.36153 -0.35761 -0.35434 -0.34763 -0.34684 -0.33787 -0.33626 -0.33240 -0.32982 -0.32328 -0.32205 -0.31910 -0.31169 -0.30885 -0.30057 -0.27547 -0.26884 -0.26425 -0.26334 -0.26219 -0.25994 -0.24394 -0.24211 -0.24020 -0.23831 -0.23696 -0.22140 -0.21585 -0.20859 -0.18502</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="267">-0.14436 -0.08092 -0.07564 -0.07520 -0.05785 -0.05501 -0.05163 -0.01807 0.00399 0.01527 0.04474 0.05493 0.06108 0.06682 0.06857 0.07239 0.08216 0.08788 0.09531 0.09875 0.10142 0.10402 0.11254 0.11486 0.11989 0.12068 0.12240 0.12647 0.12780 0.13165 0.13250 0.13648 0.13738 0.14165 0.14210 0.14394 0.14816 0.15061 0.15264 0.15929 0.16537 0.16664 0.16791 0.17395 0.17485 0.17887 0.18624 0.19017 0.19198 0.19765 0.19857 0.20243 0.20815 0.20966 0.22063 0.22970 0.23841 0.24182 0.24475 0.24779 0.24940 0.25500 0.25956 0.26199 0.26579 0.27497 0.27639 0.28181 0.28689 0.28937 0.29343 0.29771 0.30056 0.30068 0.30458 0.30990 0.31435 0.31783 0.32185 0.32249 0.32434 0.32887 0.33035 0.33472 0.33672 0.33933 0.34546 0.34905 0.35403 0.35518 0.35735 0.36391 0.36637 0.37067 0.37361 0.37603 0.37802 0.38408 0.39125 0.39186 0.39647 0.39950 0.40376 0.40654 0.40717 0.40860 0.41295 0.42278 0.42576 0.42876 0.43182 0.43476 0.43886 0.44567 0.44924 0.45876 0.46497 0.47359 0.47915 0.48983 0.49228 0.49482 0.50004 0.50581 0.51320 0.51444 0.53317 0.53669 0.53865 0.54661 0.55142 0.56417 0.56672 0.57610 0.58681 0.59075 0.59625 0.60875 0.61424 0.61745 0.62126 0.62166 0.62971 0.63125 0.63987 0.65180 0.65954 0.66615 0.66847 0.66985 0.67912 0.68620 0.69383 0.70448 0.70939 0.73068 0.73351 0.74374 0.74916 0.77475 0.77757 0.79409 0.80063 0.80843 0.81464 0.82638 0.82843 0.83954 0.84841 0.85638 0.86542 0.87678 0.88098 0.88751 0.88846 0.90161 0.90455 0.91037 0.92731 0.94083 0.94204 0.94872 0.95289 0.95901 0.96703 0.97329 0.98319 0.98655 0.99810 1.00692 1.01341 1.02306 1.03504 1.03865 1.04871 1.05948 1.06244 1.08074 1.08573 1.08962 1.11414 1.13152 1.13179 1.14572 1.15254 1.16037 1.17578 1.19008 1.20487 1.20766 1.21376 1.22919 1.23659 1.25872 1.26633 1.27358 1.28925 1.29711 1.34364 1.35470 1.38343 1.39202 1.44293 1.44982 1.47058 1.48494 1.53574 1.54012 1.59721 1.65159 1.72841 1.73666 1.78984 22.27759 22.29460 22.35851 22.46741 22.49825 22.50082 22.52875 22.54319 22.55741 22.56751 22.56918 22.57519 22.59877 22.60629 22.61422 22.64088 22.65260 22.65428 22.67057 22.68736 22.69138 22.69163 22.74984 22.76990 22.77259 31.33761 31.51794 31.53653 31.55710 41.44324 41.45689 41.54572 41.55328 41.57275</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.483188 -0.449037 -0.231677 -0.207081 -0.205780 -0.314679 -0.349883 -0.048861 0.026998 0.118272 -0.393590 0.398453 -0.454287 -0.502578 0.112661 -0.380819 -0.371839 0.109507 0.469545 0.159979 0.062462 -0.356972 -0.382475 0.376685 -0.357818 -0.358480 -0.322680 -0.359900 0.450297 -0.341634 -0.404752 -0.244031 -0.205399 -0.806457 0.220975 0.215565 0.289792 0.203777 0.320078 0.223482 0.254347 0.295455 0.244119 0.366642 0.287315 0.287680 0.360429 0.262653 0.251596 0.271715 0.260292 0.233233 0.234622 0.234061 0.233388 0.237399 0.226616 0.233807</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">O 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">-0.116545 -0.088608 -0.231677 -0.207081 -0.205780 0.005399 -0.349883 -0.048861 0.026998 0.118272 0.042950 0.398453 0.039282 -0.024750 0.112661 -0.085364 -0.127719 0.109507 0.469545 0.159979 0.062462 -0.069657 -0.094795 0.376685 -0.095165 -0.106884 -0.050965 -0.099608 0.450297 -0.108401 -0.170130 -0.009970 0.027989 -0.108634</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">-7.87519688e-01 6.88424518e-02 1.42207667e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.15667233e+02 5.43165048e+01 3.74701483e+02 -3.47059981e+01 1.52189586e+01 2.07177164e+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">-8.9066 -2.6591 -0.0010 -0.0007 0.0005 2.4084 5.7090 8.3410 16.7578</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">4.4015 7.5255 15.5694 21.4109 25.9452 32.0097 34.9011 48.9423 51.7786 65.6835 71.7268 77.4317 102.6495 109.7071 128.9217 150.6860 160.4671 172.3710 179.4891 215.2382 225.3951 242.1044 255.6781 265.7945 275.3760 284.3204 317.5549 324.3571 334.3012 341.5398 356.5026 357.9208 376.5049 410.4486 411.1939 411.8514 441.4623 456.6412 464.3269 484.6256 494.4063 503.4538 512.5823 513.7028 535.9837 557.1115 592.9298 604.4434 620.4596 624.7061 632.9196 636.6560 649.5270 663.4720 675.4394 688.6323 715.8150 716.4556 721.8040 749.7935 766.9985 783.1661 785.4735 791.8011 797.9271 815.3798 843.5166 847.2844 850.0557 859.2748 863.2411 881.3294 896.6159 898.0880 947.3116 952.6900 958.1485 975.1313 979.7853 985.5254 987.7573 996.8440 1002.5038 1003.2078 1010.5001 1014.6927 1017.1721 1020.5611 1046.5623 1048.7427 1056.6353 1067.3508 1092.7013 1100.7776 1104.4917 1117.9741 1119.9041 1140.6248 1140.9700 1164.2269 1177.1827 1186.0130 1201.6567 1213.8405 1219.7136 1220.7346 1234.5663 1238.0687 1244.6445 1273.0990 1288.9402 1289.1458 1302.7107 1314.3865 1323.0709 1325.7138 1336.3519 1352.9681 1361.1950 1368.6774 1378.7249 1392.6432 1398.0161 1398.4408 1404.5808 1407.9473 1439.5553 1451.8391 1457.5770 1464.3070 1469.3843 1469.5074 1473.4836 1475.4083 1477.5293 1502.2148 1554.4040 1564.4489 1588.7056 1593.1125 1604.9056 1612.7672 1619.6808 1624.2836 2885.7885 2906.4729 2979.7240 3010.6371 3015.9844 3059.6259 3072.6331 3089.0446 3119.6788 3129.7388 3132.0864 3134.8294 3135.3346 3149.3027 3152.9417 3162.9563 3163.9113 3165.9785 3173.5118 3180.8679 3185.1022 3416.2757 3441.7044 3556.9576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">4.6255 6.6739 1.0832 7.5707 6.0314 5.6419 5.7395 4.1902 4.5324 6.1415 5.5139 4.5691 5.0855 6.6241 6.3580 5.2036 5.4155 4.3327 3.3303 3.7876 4.0320 5.3099 5.1647 5.7695 4.5571 6.3316 3.6375 3.0885 3.4803 2.5830 1.6871 4.7648 3.0170 3.1613 2.9125 3.4593 4.3030 4.7013 5.8638 5.4585 3.8974 5.1873 3.7312 5.9150 4.8907 5.1825 3.5362 3.4478 2.4035 6.3196 1.8147 6.4481 5.8423 5.3469 4.5361 4.4416 4.2160 5.3212 4.0881 4.2848 1.4395 2.8654 1.7234 8.3502 3.7714 1.7475 3.2019 1.2682 1.5402 3.7690 2.8420 1.4475 2.2117 1.5224 2.5685 1.3604 3.6539 1.3768 1.3750 1.3585 1.5384 3.7065 3.1919 1.3322 1.8001 1.9136 2.0195 2.1784 2.9850 1.6432 3.0369 2.6697 3.2953 1.8536 1.4729 1.7001 1.3200 1.5976 3.7742 1.1416 1.2735 1.1263 1.6115 2.0321 6.0365 2.7423 3.0522 3.0382 2.5776 1.5324 1.7570 1.2760 1.2885 1.2645 1.3033 3.5418 1.2547 1.4456 6.7698 5.4654 1.4559 8.6745 10.9461 1.2600 3.0527 4.1191 1.2173 2.6666 2.6731 1.1059 1.0839 1.0741 1.9041 1.0996 1.1674 2.7630 9.0792 7.1880 6.5835 7.9860 6.4375 8.2913 6.8833 8.2620 1.0699 1.0697 1.0378 1.0842 1.0693 1.0968 1.0890 1.0991 1.1007 1.0882 1.0891 1.0861 1.0900 1.0900 1.0968 1.0968 1.0954 1.0886 1.1000 1.0945 1.0964 1.0643 1.0738 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0001 0.0002 0.0002 0.0020 0.0024 0.0034 0.0041 0.0059 0.0072 0.0156 0.0167 0.0161 0.0316 0.0470 0.0623 0.0696 0.0822 0.0758 0.0632 0.1034 0.1207 0.1834 0.1989 0.2402 0.2036 0.3016 0.2161 0.1914 0.2292 0.1775 0.1263 0.3596 0.2520 0.3138 0.2901 0.3457 0.4941 0.5776 0.7449 0.7553 0.5613 0.7747 0.5776 0.9197 0.8278 0.9477 0.7325 0.7422 0.5452 1.4531 0.4283 1.5399 1.4522 1.3867 1.2193 1.2410 1.2728 1.6093 1.2549 1.4193 0.4990 1.0355 0.6265 3.0845 1.4148 0.6845 1.3423 0.5364 0.6557 1.6396 1.2478 0.6624 1.0476 0.7235 1.3580 0.7275 1.9764 0.7713 0.7777 0.7774 0.8843 2.1700 1.8901 0.7900 1.0829 1.1608 1.2311 1.3368 1.9263 1.0648 1.9977 1.7919 2.3182 1.3233 1.0587 1.2520 0.9754 1.2246 2.8948 0.9116 1.0398 0.9335 1.3710 1.7641 5.2911 2.4077 2.7409 2.7439 2.3526 1.4634 1.7199 1.2494 1.2884 1.2871 1.3442 3.6675 1.3202 1.5591 7.3904 6.0322 1.6305 9.9123 12.6047 1.4518 3.5484 4.8109 1.4863 3.3116 3.3460 1.3971 1.3788 1.3666 2.4357 1.4103 1.5015 3.6736 12.9249 10.3653 9.7903 11.9419 9.7694 12.7062 10.6391 12.8428 5.2495 5.3243 5.4290 5.7901 5.7307 6.0493 6.0573 6.1795 6.3118 6.2800 6.2946 6.2886 6.3129 6.3694 6.4240 6.4648 6.4607 6.4291 6.5270 6.5245 6.5533 7.3188 7.4940 7.9487</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.3860 0.3067 0.4831 0.6224 0.0896 0.3256 1.3449 1.6508 2.9970 1.6243 1.8908 3.7776 2.9472 0.9648 0.9106 5.7390 1.8040 0.5000 1.3552 6.3510 0.9079 0.2153 2.2223 3.0651 4.2949 2.5636 1.8490 9.0154 3.6252 46.3706 48.7368 6.6958 8.6864 0.0232 0.8235 0.5396 9.3897 7.0412 5.6350 1.7774 3.1661 4.2402 16.6684 0.6880 2.3691 6.2220 33.9188 2.8523 61.7939 1.2779 101.9236 3.2323 2.2676 13.1731 28.7279 24.5369 6.4326 18.2404 6.9043 7.6873 68.1901 39.7937 43.3177 29.7342 1.2503 33.6886 8.8930 0.5787 17.5307 5.9227 8.8234 29.3875 3.4683 0.9311 69.3198 3.0188 67.5705 0.5282 2.6290 3.8054 0.8817 5.0126 4.7051 0.0227 3.3791 2.3001 19.7104 13.4603 9.5608 19.2756 51.1573 34.9217 21.1041 18.4412 12.2510 54.8739 4.1841 16.2622 113.9308 1.0191 31.8500 3.8708 23.7415 1.2922 401.3418 9.7614 15.3897 23.3728 15.6850 16.0878 4.4083 0.5621 0.7657 16.3914 22.1655 119.9813 3.9242 45.5730 70.6921 5.5009 14.7769 27.5850 20.9146 13.0152 1.8267 59.1895 82.1697 21.0499 58.2140 6.6029 14.8530 7.5555 3.2563 12.7744 19.2607 89.5935 223.5384 9.1508 5.7143 1.7116 50.2862 219.8225 37.7371 91.1984 71.7394 79.9363 31.0476 5.9533 39.9792 19.1116 12.1057 17.6198 5.4250 10.2569 18.5535 4.5458 11.0351 7.7811 10.8838 2.0484 11.6781 1.7951 27.1591 1.7047 0.4598 58.3097 18.4317 7.9414</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">8 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</array>
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      </module>
   </module>
</module>
