<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="2.1174" y3="0.0412" z3="0.4498"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.9154"
                        y3="1.1404"
                        z3="0.3305"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2864"
                        y3="1.5799"
                        z3="-1.0012"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.6276"
                        y3="-0.8499"
                        z3="-0.2370"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0997"
                        y3="0.7009"
                        z3="0.6884"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.3692"
                        y3="-2.0857"
                        z3="0.0507"/>
                  <atom elementType="C" id="a7" x3="6.4028" y3="0.3372" z3="0.1499"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.7051"
                        y3="-2.1136"
                        z3="-0.6938"/>
                  <atom elementType="C"
                        id="a9"
                        x3="7.7398"
                        y3="0.3884"
                        z3="-0.5911"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.5471"
                        y3="-0.8854"
                        z3="-0.3679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.3332"
                        y3="-0.8597"
                        z3="0.4441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.3633"
                        y3="0.0958"
                        z3="-0.2325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1085"
                        y3="0.8495"
                        z3="-0.0293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.4475"
                        y3="-0.6398"
                        z3="-0.1594"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-6.6513"
                        y3="-2.1520"
                        z3="-0.2208"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2703"
                        y3="1.4530"
                        z3="0.2885"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1763"
                        y3="-0.2121"
                        z3="1.8384"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.0448"
                        y3="-0.2803"
                        z3="0.3094"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.0477"
                        y3="-2.5045"
                        z3="-0.7325"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.5443"
                        y3="0.9278"
                        z3="0.5048"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.6721"
                        y3="1.6525"
                        z3="0.1195"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.1241"
                        y3="2.7028"
                        z3="-0.3133"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.5864"
                        y3="-1.6068"
                        z3="1.4133"/>
                  <atom elementType="C"
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                        x3="-8.2428"
                        y3="-4.0094"
                        z3="-0.8273"/>
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                        id="a25"
                        x3="-3.5259"
                        y3="2.9023"
                        z3="-0.4824"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.2519"
                        y3="3.4275"
                        z3="-0.6988"/>
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                        x3="6.5446"
                        y3="-2.1929"
                        z3="1.1293"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.7855"
                        y3="-2.9560"
                        z3="-0.2733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8632"
                        y3="1.2576"
                        z3="-0.0955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.5864"
                        y3="0.3481"
                        z3="1.2326"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.2580"
                        y3="-3.0217"
                        z3="-0.4282"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.5223"
                        y3="-2.1550"
                        z3="-1.7751"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.5598"
                        y3="0.5238"
                        z3="-1.6652"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.3181"
                        y3="1.2555"
                        z3="-0.2523"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.4499"
                        y3="-0.8725"
                        z3="-0.9881"/>
                  <atom elementType="H"
                        id="a36"
                        x3="8.8744"
                        y3="-0.9328"
                        z3="0.6780"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8803"
                        y3="-1.8596"
                        z3="0.3950"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.4232"
                        y3="-0.6352"
                        z3="1.5153"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.7280"
                        y3="1.1274"
                        z3="-0.1986"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.2153"
                        y3="-0.1957"
                        z3="-1.2796"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.1849"
                        y3="-0.1837"
                        z3="0.5128"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.6243"
                        y3="-0.1928"
                        z3="-1.1458"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.5033"
                        y3="-2.5847"
                        z3="0.7760"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.8973"
                        y3="-2.5975"
                        z3="-0.8813"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.7925"
                        y3="-0.2524"
                        z3="2.3481"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.8848"
                        y3="0.1937"
                        z3="2.5702"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.8756"
                        y3="-0.6700"
                        z3="1.3199"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.3294"
                        y3="-0.7395"
                        z3="-0.3855"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.8066"
                        y3="-2.0835"
                        z3="-0.0630"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.2054"
                        y3="-2.0601"
                        z3="-1.7222"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.6749"
                        y3="-0.0120"
                        z3="1.0213"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.1654"
                        y3="3.1932"
                        z3="-0.4391"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.2030"
                        y3="-2.0639"
                        z3="0.8057"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.4984"
                        y3="-1.6518"
                        z3="0.8165"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.7282"
                        y3="-2.2401"
                        z3="2.2949"/>
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                        id="a56"
                        x3="-9.2483"
                        y3="-4.2388"
                        z3="-1.1938"/>
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                        id="a57"
                        x3="-8.1219"
                        y3="-4.4830"
                        z3="0.1522"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-7.5197"
                        y3="-4.4564"
                        z3="-1.5170"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.4008"
                        y3="3.4731"
                        z3="-0.7814"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.1395"
                        y3="4.4082"
                        z3="-1.1521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
               </bondArray>
               <formula concise="C 21 H 34 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</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/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/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-5345.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=000040296.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000040296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">12 13 18 21 13 6 7 11 13 16 17 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 18 41 42 19 43 44 20 22 23 45 46 47 48 24 49 50 21 51 25 26 52 53 54 55 56 57 58 26 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4215 1.3787 1.4267 1.3611 1.2287 1.4697 1.4696 1.4627 1.4131 1.4477 1.4704 1.5296 1.098 1.0969 1.5295 1.0948 1.0982 1.5244 1.0959 1.0974 1.5245 1.0975 1.0959 1.0954 1.0969 1.5204 1.0988 1.0982 1.0947 1.0969 1.5271 1.522 1.0971 1.0973 1.5284 1.0967 1.0969 1.3949 1.3948 1.5146 1.0954 1.0964 1.0962 1.098 1.5205 1.0961 1.0963 1.3948 1.0803 1.3949 1.3949 1.0842 1.096 1.0908 1.0947 1.0945 1.0947 1.0947 1.3949 1.0866 1.0862</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="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">12 18 6 6 7 13 13 16 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 39 1 1 3 15 15 15 18 18 41 14 14 14 19 19 43 5 5 20 5 5 5 23 23 45 2 2 2 14 14 47 15 15 15 24 24 49 16 16 21 2 2 20 16 16 26 17 17 17 53 53 54 19 19 19 56 56 57 21 21 26 22 22 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">13 21 7 11 11 16 17 17 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 3 5 5 18 41 42 41 42 42 19 43 44 43 44 44 20 22 22 23 45 46 45 46 46 14 47 48 47 48 48 24 49 50 49 50 50 21 51 51 20 25 25 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58 26 59 59 25 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">116.8757 117.0782 111.1929 110.4724 110.4636 119.7625 120.4685 119.769 111.1467 110.7933 109.9275 109.6837 107.8496 107.32 111.1367 111.1061 110.8391 107.1048 109.3395 107.1604 111.3251 109.7425 109.5595 109.7045 109.4545 106.9531 111.3465 109.5679 109.7542 109.465 109.6572 106.9474 110.4514 110.1019 109.5023 110.1032 109.4938 107.1241 110.6775 110.4902 112.3534 106.8027 110.9715 105.2721 108.7465 108.2595 109.2508 111.4652 110.1127 108.9614 121.1605 112.8004 126.0174 111.6705 110.28 110.2272 109.422 109.2174 105.8507 111.332 109.6421 109.5511 109.6697 109.4357 107.1148 120.0048 119.9947 120.0005 111.4917 109.9187 109.0181 109.6439 110.6812 105.9348 108.865 109.0487 111.5135 110.0121 107.864 109.5222 111.4927 109.8461 109.8875 109.2327 109.0548 107.225 120.0015 120.8041 119.0981 120.0183 119.9834 119.9982 120.0007 123.2331 116.6079 110.158 114.7025 109.9835 106.3592 107.3658 107.9649 110.2553 110.9927 111.019 108.0834 108.0757 108.3084 120.0019 120.3333 119.6644 119.9971 120.0485 119.9462</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">13 13 13 12 12 21 21 21 18 18 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 16 16 17 17 13 13 17 17 13 13 13 16 16 16 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 18 18 18 41 41 41 42 42 42 15 15 15 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 5 5 22 22 5 5 20 20 5 5 5 45 45 45 46 46 46 15 15 15 49 49 49 50 50 50 16 16 51 51 2 2 20 20 16 16 52 52 21 21 59 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">12 12 12 13 13 18 18 18 21 21 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">11 39 40 3 5 14 47 48 20 25 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 3 1 3 20 22 20 22 23 45 46 23 45 46 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 39 40 1 39 40 1 39 40 19 43 44 19 43 44 19 43 44 2 47 48 2 47 48 2 47 48 24 49 50 24 49 50 24 49 50 21 51 21 51 26 52 26 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 25 2 25 26 59 26 59 25 60 25 60 22 60 22 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">179.9979 58.7393 -59.7926 0.0022 178.4044 -150.8402 89.1218 -31.9497 -29.9994 149.9913 -58.9725 63.2487 -178.3008 178.0025 -59.7763 58.6742 58.956 178.115 -62.8512 -178.0139 -58.8549 60.1789 -158.2307 -40.1388 77.1006 78.3208 -163.5872 -46.3478 -178.3168 -0.0072 1.6849 179.9945 149.9945 -29.996 -30.0072 150.0023 -90.0008 31.7996 147.5068 90.0009 -148.1987 -32.4915 55.8176 177.4631 -65.3896 -67.0447 54.6007 171.748 176.3802 -61.9744 55.173 -55.7996 65.4404 -177.4075 -177.327 -56.087 61.0651 66.8771 -171.8829 -54.7308 -52.3179 -174.1285 68.3395 -173.9855 64.204 -53.328 68.9507 -52.8599 -170.3919 52.3196 174.1294 -68.3429 -68.9804 52.8294 170.3571 173.9839 -64.2063 53.3214 179.2616 -61.4646 59.5873 58.9432 178.217 -60.7311 -55.2875 63.9862 -174.9618 -178.2835 60.1786 -57.1012 59.8269 -61.7111 -178.9908 -56.6908 -178.2288 64.4915 179.3656 -61.1946 58.2146 -58.2516 61.1882 -179.4026 57.191 176.6308 -63.96 178.6114 -60.157 57.5761 -59.8668 61.3648 179.098 57.3617 178.5932 -63.6736 179.9989 3.5992 -0.0106 -176.4103 179.9926 -4.7391 0.0021 175.2704 67.2064 -52.7357 -174.6418 -54.7529 -174.695 63.3989 -171.2616 68.7963 -53.1098 179.9178 60.1831 -60.3402 58.3298 -61.4049 178.0718 -58.5623 -178.297 61.1797 -179.9944 0.0149 -3.5334 176.4759 179.9987 0.2332 -0.0106 -179.7761 0.0022 178.9589 -175.5718 3.3849 0.0021 -178.9557 179.7691 0.8113</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">340</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 25200 NPrTT= 125898 LenC2= 17695 LenP2D= 52685.</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= 328 RedAO= T EigKep= 5.15D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 12 out of a maximum of 340</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00247 0.00363 0.00393 0.00429 0.00496 0.00505 0.00588 0.00635 0.00659 0.00835 0.00937 0.00990 0.01019 0.01124 0.01454 0.01652 0.01783 0.01876 0.02002 0.02050 0.02150 0.02156 0.02158 0.02162 0.02184 0.02200 0.02215 0.02316 0.02709 0.03124 0.03548 0.03565 0.03647 0.04085 0.04382 0.04446 0.04542 0.04768 0.04851 0.04880 0.04905 0.04982 0.05080 0.05400 0.05473 0.05556 0.05561 0.05599 0.05611 0.05629 0.05663 0.05714 0.05790 0.05873 0.05944 0.06141 0.06733 0.06915 0.07948 0.07997 0.08031 0.08287 0.08376 0.08438 0.08545 0.08880 0.09081 0.09154 0.09269 0.09677 0.11030 0.11244 0.11979 0.12080 0.12226 0.12263 0.12346 0.12625 0.13185 0.13529 0.13684 0.14968 0.15212 0.15945 0.15987 0.15995 0.16000 0.16000 0.16008 0.16023 0.16081 0.16148 0.16326 0.17920 0.21158 0.21331 0.21808 0.21888 0.21923 0.21991 0.22008 0.22263 0.22562 0.23143 0.23595 0.23769 0.25004 0.25082 0.25553 0.25824 0.28098 0.29047 0.29085 0.29525 0.29620 0.29814 0.30112 0.30304 0.30540 0.31077 0.33000 0.33304 0.33841 0.33853 0.33893 0.33899 0.33963 0.33972 0.33980 0.33991 0.34008 0.34019 0.34031 0.34052 0.34058 0.34068 0.34087 0.34111 0.34138 0.34141 0.34170 0.34192 0.34216 0.34249 0.34272 0.34276 0.34286 0.34304 0.34363 0.34536 0.34787 0.34909 0.35020 0.35230 0.35301 0.35374 0.35511 0.35590 0.36543 0.36648 0.38073 0.41131 0.41849 0.42711 0.43187 0.46098 0.46432 0.46758 0.47836 0.48662 0.52911 0.55573 0.67356 0.90216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.41068413D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163963 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="330">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="330">2.81211 2.66872 2.78381 2.65640 2.37695 2.80860 2.80987 2.80016 2.63842 2.73089 2.82252 2.91442 2.12241 2.09005 2.91427 2.08818 2.12310 2.92105 2.09212 2.09213 2.92060 2.09178 2.09198 2.09068 2.09763 2.89958 2.08909 2.11245 2.08622 2.08500 2.92106 2.89183 2.09165 2.09164 2.92160 2.09843 2.09823 2.69065 2.68071 2.91600 2.08148 2.08453 2.09989 2.09977 2.91674 2.09549 2.09554 2.67291 2.06217 2.67395 2.66988 2.05878 2.08365 2.08692 2.08973 2.08879 2.09095 2.09083 2.65873 2.06644 2.07027 2.00288 2.06419 1.94254 1.96929 1.96701 2.12285 2.07940 2.08077 1.93712 1.94040 1.89005 1.90137 1.91967 1.87421 1.93941 1.90208 1.93004 1.91719 1.90363 1.87022 1.93382 1.90828 1.89632 1.93273 1.91142 1.88012 1.93089 1.89822 1.90836 1.91347 1.93204 1.87983 1.92062 1.92888 1.90883 1.92942 1.90825 1.86696 1.92863 1.89789 1.96593 1.89306 1.90828 1.86775 1.84802 1.90225 1.91122 1.96957 1.94139 1.89043 2.13278 1.92466 2.22575 1.95708 1.92057 1.92016 1.90023 1.89808 1.86524 1.96737 1.91545 1.91412 1.90363 1.90345 1.85646 2.06977 2.12794 2.08508 1.98644 1.88180 1.87041 1.90566 1.93818 1.87747 1.87011 1.91486 1.91385 1.93570 1.93427 1.89502 1.97021 1.90497 1.90417 1.91323 1.91272 1.85495 2.09485 2.09682 2.09110 2.16131 2.01482 2.10702 2.08331 2.09773 2.10192 1.92247 1.95488 1.91810 1.88960 1.88730 1.88985 1.94438 1.93881 1.93766 1.88060 1.88092 1.87869 2.07045 2.08027 2.13245 2.12560 2.07443 2.08314 3.03451 0.91115 -1.15398 0.00144 -3.14053 -3.13003 1.05033 -1.02950 -0.01117 3.12184 -1.02858 1.09077 -3.13739 3.02323 -1.14061 0.91442 1.03078 -3.13739 -1.08592 -3.01980 -0.90479 1.14669 -2.65323 -0.57729 1.48994 1.41147 -2.79577 -0.72854 -3.13421 0.00698 -0.01197 3.12922 2.68956 -0.48246 -0.43267 2.67850 -1.41167 0.70504 2.72164 1.71104 -2.45544 -0.43883 0.98680 3.12177 -1.11382 -1.15528 0.97968 3.02728 3.07803 -1.07019 0.97741 -0.98798 1.11459 -3.12021 -3.09411 -0.99153 1.05684 1.14413 -3.03648 -0.98810 -0.94283 -3.07865 1.15366 -3.06347 1.08389 -0.96699 1.14878 -0.98704 -3.03792 0.94200 3.07750 -1.15484 -1.15146 0.98405 3.03489 3.06030 -1.08739 0.96346 -3.11137 -1.03188 1.09696 1.09294 -3.11075 -0.98191 -0.93802 1.14148 -3.01288 -3.13503 1.02267 -1.01074 1.03038 -1.09510 -3.12851 -1.02028 3.13742 1.10401 3.13505 -1.05861 1.04757 -1.01871 1.07081 -3.10619 1.00764 3.09716 -1.07985 3.13748 -1.01351 1.00653 -1.01355 1.11864 3.13868 1.00716 3.13935 -1.12379 3.10168 -0.07073 -0.01025 3.10052 -3.10522 0.05914 0.00568 -3.11314 1.09056 -1.01355 -3.11500 -1.01281 -3.11692 1.06482 -3.08018 1.09889 -1.00256 -3.13796 1.04841 -1.04151 1.01768 -1.07913 3.11413 -1.01181 -3.10863 1.08464 3.13770 0.00512 0.02682 -3.10576 -3.12874 0.00707 0.00457 3.14037 0.00417 3.13919 3.12293 -0.02523 -0.00928 3.13891 3.13827 0.00328</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">0.000109 0.000014 0.007479 0.001639</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.985798e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">12 13 18 21 13 6 7 11 13 16 17 8 27 28 9 29 30 10 31 32 10 33 34 35 36 12 37 38 39 40 15 18 41 42 19 43 44 20 22 23 45 46 47 48 24 49 50 21 51 25 26 52 53 54 55 56 57 58 26 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.4881 1.4122 1.4731 1.4057 1.2578 1.4863 1.4869 1.4818 1.3962 1.4451 1.4936 1.5422 1.1232 1.106 1.5421 1.105 1.1235 1.5457 1.1071 1.1071 1.5455 1.1069 1.107 1.1063 1.11 1.5344 1.1055 1.1179 1.104 1.1033 1.5458 1.5303 1.1069 1.1068 1.546 1.1104 1.1104 1.4238 1.4186 1.5431 1.1015 1.1031 1.1112 1.1112 1.5435 1.1089 1.1089 1.4145 1.0913 1.415 1.4128 1.0895 1.1026 1.1044 1.1058 1.1053 1.1065 1.1064 1.4069 1.0935 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">12 18 6 6 7 13 13 16 4 4 4 8 8 27 4 4 4 9 9 29 6 6 6 10 10 31 7 7 7 10 10 33 8 8 8 9 9 35 4 4 4 12 12 37 1 1 1 11 11 39 1 1 3 15 15 15 18 18 41 14 14 14 19 19 43 5 5 20 5 5 5 23 23 45 2 2 2 14 14 47 15 15 15 24 24 49 16 16 21 2 2 20 16 16 26 17 17 17 53 53 54 19 19 19 56 56 57 21 21 26 22 22 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">13 21 7 11 11 16 17 17 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 3 5 5 18 41 42 41 42 42 19 43 44 43 44 44 20 22 22 23 45 46 45 46 46 14 47 48 47 48 48 24 49 50 49 50 50 21 51 51 20 25 25 26 52 52 53 54 55 54 55 55 56 57 58 57 58 58 26 59 59 25 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="113">114.7388 118.2879 111.3044 112.8287 112.6987 121.6262 119.1482 119.2165 110.9911 111.1758 108.2898 108.9389 109.9908 107.3843 111.1216 108.9762 110.5831 109.8473 109.0722 107.1569 110.803 109.3295 108.6528 110.7391 109.5146 107.725 110.6376 108.7611 109.3321 109.6313 110.6998 107.7093 110.0428 110.5138 109.37 110.5445 109.3373 106.9698 110.5043 108.742 112.6345 108.4651 109.3305 107.022 105.8785 108.9824 109.5138 112.847 111.2419 108.3115 122.1913 110.2824 127.5263 112.1363 110.0426 110.0134 108.8664 108.7546 106.8739 112.7162 109.7475 109.6746 109.071 109.0613 106.367 118.5888 121.9237 119.4642 113.8181 107.8205 107.166 109.1819 111.0521 107.569 107.1428 109.7175 109.6577 110.9107 110.8287 108.571 112.8873 109.1446 109.0996 109.6208 109.5915 106.2799 120.0276 120.1395 119.8096 123.8394 115.4362 120.7226 119.3644 120.1933 120.4292 110.1445 112.0102 109.8979 108.2679 108.1324 108.2825 111.4027 111.0864 111.0188 107.751 107.7706 107.6409 118.6264 119.192 122.1807 121.7913 118.8546 119.353</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">13 13 13 12 12 21 21 21 18 18 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 16 16 17 17 13 13 17 17 13 13 13 16 16 16 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 18 18 18 41 41 41 42 42 42 15 15 15 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 5 5 22 22 5 5 20 20 5 5 5 45 45 45 46 46 46 15 15 15 49 49 49 50 50 50 16 16 51 51 2 2 20 20 16 16 52 52 21 21 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">12 12 12 13 13 18 18 18 21 21 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">11 39 40 3 5 14 47 48 20 25 8 27 28 8 27 28 9 29 30 9 29 30 12 37 38 12 37 38 1 3 1 3 20 22 20 22 23 45 46 23 45 46 10 31 32 10 31 32 10 31 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 1 39 40 1 39 40 1 39 40 19 43 44 19 43 44 19 43 44 2 47 48 2 47 48 2 47 48 24 49 50 24 49 50 24 49 50 21 51 21 51 26 52 26 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 2 25 2 25 26 59 26 59 25 60 25 60 22 60 22</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="2.1174" y3="0.0412" z3="0.4498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.9154"
                                 y3="1.1404"
                                 z3="0.3305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.2864"
                                 y3="1.5799"
                                 z3="-1.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.6276"
                                 y3="-0.8499"
                                 z3="-0.2370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0997"
                                 y3="0.7009"
                                 z3="0.6884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.3692"
                                 y3="-2.0857"
                                 z3="0.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="6.4028" y3="0.3372" z3="0.1499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.7051"
                                 y3="-2.1136"
                                 z3="-0.6938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.7398"
                                 y3="0.3884"
                                 z3="-0.5911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.5471"
                                 y3="-0.8854"
                                 z3="-0.3679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.3332"
                                 y3="-0.8597"
                                 z3="0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.3633"
                                 y3="0.0958"
                                 z3="-0.2325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1085"
                                 y3="0.8495"
                                 z3="-0.0293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.4475"
                                 y3="-0.6398"
                                 z3="-0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.6513"
                                 y3="-2.1520"
                                 z3="-0.2208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2703"
                                 y3="1.4530"
                                 z3="0.2885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.1763"
                                 y3="-0.2121"
                                 z3="1.8384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.0448"
                                 y3="-0.2803"
                                 z3="0.3094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.0477"
                                 y3="-2.5045"
                                 z3="-0.7325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.5443"
                                 y3="0.9278"
                                 z3="0.5048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.6721"
                                 y3="1.6525"
                                 z3="0.1195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.1241"
                                 y3="2.7028"
                                 z3="-0.3133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.5864"
                                 y3="-1.6068"
                                 z3="1.4133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.2428"
                                 y3="-4.0094"
                                 z3="-0.8273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.5259"
                                 y3="2.9023"
                                 z3="-0.4824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.2519"
                                 y3="3.4275"
                                 z3="-0.6988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.5446"
                                 y3="-2.1929"
                                 z3="1.1293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.7855"
                                 y3="-2.9560"
                                 z3="-0.2733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8632"
                                 y3="1.2576"
                                 z3="-0.0955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.5864"
                                 y3="0.3481"
                                 z3="1.2326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.2580"
                                 y3="-3.0217"
                                 z3="-0.4282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.5223"
                                 y3="-2.1550"
                                 z3="-1.7751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.5598"
                                 y3="0.5238"
                                 z3="-1.6652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.3181"
                                 y3="1.2555"
                                 z3="-0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.4499"
                                 y3="-0.8725"
                                 z3="-0.9881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.8744"
                                 y3="-0.9328"
                                 z3="0.6780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.8803"
                                 y3="-1.8596"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.4232"
                                 y3="-0.6352"
                                 z3="1.5153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.7280"
                                 y3="1.1274"
                                 z3="-0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.2153"
                                 y3="-0.1957"
                                 z3="-1.2796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.1849"
                                 y3="-0.1837"
                                 z3="0.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.6243"
                                 y3="-0.1928"
                                 z3="-1.1458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.5033"
                                 y3="-2.5847"
                                 z3="0.7760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.8973"
                                 y3="-2.5975"
                                 z3="-0.8813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.7925"
                                 y3="-0.2524"
                                 z3="2.3481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.8848"
                                 y3="0.1937"
                                 z3="2.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.8756"
                                 y3="-0.6700"
                                 z3="1.3199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.3294"
                                 y3="-0.7395"
                                 z3="-0.3855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.8066"
                                 y3="-2.0835"
                                 z3="-0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.2054"
                                 y3="-2.0601"
                                 z3="-1.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.6749"
                                 y3="-0.0120"
                                 z3="1.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.1654"
                                 y3="3.1932"
                                 z3="-0.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.2030"
                                 y3="-2.0639"
                                 z3="0.8057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.4984"
                                 y3="-1.6518"
                                 z3="0.8165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.7282"
                                 y3="-2.2401"
                                 z3="2.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.2483"
                                 y3="-4.2388"
                                 z3="-1.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.1219"
                                 y3="-4.4830"
                                 z3="0.1522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.5197"
                                 y3="-4.4564"
                                 z3="-1.5170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.4008"
                                 y3="3.4731"
                                 z3="-0.7814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.1395"
                                 y3="4.4082"
                                 z3="-1.1521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                           <bond atomRefs2="a26 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 34 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3793186 0.0535384 0.0486042</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-10.03883 -9.95290 -9.94433 -9.94377 -9.94143 -9.93373 -9.91580 -9.91121 -9.91008 -9.89393 -9.89341 -9.88955 -9.88787 -9.88723 -9.88661 -9.88618 -9.88395 -9.88360 -9.88349 -9.88288 -9.87630 -1.02579 -0.98480 -0.93720 -0.87080 -0.85370 -0.77580 -0.73709 -0.73046 -0.70331 -0.69620 -0.68935 -0.68295 -0.67250 -0.65670 -0.61631 -0.60477 -0.58127 -0.56783 -0.56256 -0.55435 -0.53703 -0.52778 -0.52335 -0.50932 -0.49428 -0.48777 -0.46406 -0.44805 -0.44480 -0.44172 -0.43327 -0.43196 -0.41789 -0.41247 -0.41102 -0.40571 -0.40243 -0.39936 -0.38783 -0.38046 -0.37755 -0.37466 -0.37200 -0.36812 -0.36181 -0.36032 -0.35349 -0.34867 -0.34145 -0.33525 -0.33200 -0.32529 -0.31805 -0.31536 -0.31009 -0.30811 -0.30362 -0.30047 -0.29478 -0.29366 -0.28752 -0.28248 -0.27964 -0.27846 -0.27067 -0.26772 -0.26122 -0.24522 -0.24088 -0.22016 -0.19946 -0.17889 -0.16818</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.03213 -0.01679 0.01119 0.06029 0.06627 0.07948 0.08446 0.08900 0.09036 0.09577 0.10086 0.10303 0.10685 0.10776 0.11131 0.11524 0.12011 0.12623 0.12983 0.13751 0.13828 0.14161 0.14244 0.14653 0.14925 0.15127 0.15643 0.15851 0.16171 0.16442 0.16940 0.17163 0.17537 0.17627 0.18087 0.18168 0.18786 0.19059 0.19379 0.19596 0.19737 0.20023 0.20348 0.20561 0.21136 0.21395 0.21619 0.21852 0.22205 0.22865 0.22941 0.23332 0.23575 0.23812 0.23884 0.24526 0.24969 0.25139 0.25379 0.25719 0.26637 0.27020 0.27268 0.27413 0.27534 0.28900 0.29272 0.29581 0.29972 0.30278 0.30612 0.30932 0.31185 0.31363 0.31892 0.32429 0.32940 0.33987 0.34579 0.34665 0.35130 0.35509 0.35952 0.36329 0.36820 0.37347 0.37634 0.38125 0.38520 0.39122 0.39238 0.39651 0.40883 0.41484 0.41781 0.42533 0.43064 0.43288 0.43631 0.43798 0.44591 0.45496 0.45582 0.46283 0.47612 0.47976 0.49305 0.49651 0.49887 0.50103 0.50272 0.51005 0.52668 0.52890 0.53001 0.54173 0.54534 0.55562 0.56068 0.57003 0.57481 0.61892 0.63727 0.65007 0.66178 0.66942 0.68827 0.70121 0.70596 0.73742 0.74198 0.75219 0.76969 0.80596 0.82241 0.83887 0.84394 0.84900 0.85574 0.85666 0.87117 0.87808 0.89046 0.89288 0.90705 0.92349 0.92882 0.94130 0.95037 0.95795 0.96184 0.96660 0.97508 0.98258 0.99897 1.00266 1.00900 1.00991 1.01229 1.01998 1.03287 1.04306 1.05689 1.07156 1.07554 1.08144 1.09126 1.09625 1.10391 1.11002 1.11649 1.12097 1.13717 1.14523 1.14947 1.15657 1.16057 1.16805 1.17210 1.18289 1.18577 1.18878 1.20489 1.20686 1.21335 1.22164 1.23078 1.25467 1.28225 1.31129 1.33062 1.37801 1.38742 1.41629 1.42041 1.46230 1.47204 1.51252 1.55550 1.59011 1.69489 1.79043 1.81235 22.31007 22.41106 22.48779 22.49427 22.52335 22.54472 22.56260 22.57574 22.58702 22.59166 22.61076 22.62322 22.64845 22.65144 22.67153 22.67880 22.68060 22.68673 22.69141 22.72878 22.82013 31.54222 31.55625 41.53445 41.57325 41.58482</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.348677"
                                 y3="-1.956027"
                                 z3="0.155105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.832499"
                                 y3="-3.904481"
                                 z3="0.176533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.523532"
                                 y3="2.983283"
                                 z3="-0.555616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.239709"
                                 y3="3.558275"
                                 z3="-0.580618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.666482"
                                 y3="-2.423952"
                                 z3="1.020167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.060774"
                                 y3="-2.763677"
                                 z3="-0.636587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.914576"
                                 y3="1.239591"
                                 z3="0.690726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.57313"
                                 y3="0.012756"
                                 z3="1.820831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.579598"
                                 y3="-2.781879"
                                 z3="-0.516808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.962682"
                                 y3="-1.536394"
                                 z3="-1.641934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.868292"
                                 y3="0.982383"
                                 z3="-0.816134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.42129"
                                 y3="1.35584"
                                 z3="0.842489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.773111"
                                 y3="-0.536289"
                                 z3="-0.228621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.935176"
                                 y3="-1.053798"
                                 z3="1.255649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.075696"
                                 y3="-1.90929"
                                 z3="-0.039121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.248125"
                                 y3="-0.881005"
                                 z3="1.412886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.848825"
                                 y3="1.183172"
                                 z3="-0.095853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.589458"
                                 y3="0.065107"
                                 z3="-1.468526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.160905"
                                 y3="-0.009861"
                                 z3="0.599258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.020041"
                                 y3="-0.293808"
                                 z3="-1.15031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.601428"
                                 y3="-2.450628"
                                 z3="1.042782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.45001"
                                 y3="-2.734811"
                                 z3="-0.705687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.642886"
                                 y3="-0.756167"
                                 z3="1.667881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.119301"
                                 y3="-0.518617"
                                 z3="1.625057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.738551"
                                 y3="-0.63485"
                                 z3="0.908665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.597928"
                                 y3="-0.930634"
                                 z3="-0.865808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.026526"
                                 y3="-1.801873"
                                 z3="0.726849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.875353"
                                 y3="-2.080092"
                                 z3="-1.019152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.59448"
                                 y3="-0.27302"
                                 z3="0.07144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.091146"
                                 y3="3.254879"
                                 z3="-0.397045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.576947"
                                 y3="-2.123919"
                                 z3="-0.42007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.193343"
                                 y3="-1.907696"
                                 z3="-0.554688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.503447"
                                 y3="-2.826166"
                                 z3="0.819781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-9.920699"
                                 y3="-4.085914"
                                 z3="0.107991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.494158"
                                 y3="-4.253996"
                                 z3="1.170358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.336551"
                                 y3="-4.533396"
                                 z3="-0.586805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.428903"
                                 y3="3.572313"
                                 z3="-0.726202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.135685"
                                 y3="4.631654"
                                 z3="-0.77369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                           <bond atomRefs2="a26 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 34 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4062740 0.0505326 0.0455346</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= 296 296 296 296 296 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 25200 NPrTT= 125898 LenC2= 17387 LenP2D= 51854.</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= 328 RedAO= T EigKep= 5.82D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 296 296 299 299 301 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.63585959084</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.66304680929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027187218453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.05206157071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389014761417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.00029655751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051765013203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.22561474090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225318183391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25021184128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024597100383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156349833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001351657046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25179475282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231254495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25180926450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014511680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156777984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000241484655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156680376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000976085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156884010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156900640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156908745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156909287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156909310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.25156909318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-1154.25156909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.150017509978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.196731525053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.638597716601e+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">Keep J ints in memory in canonical form, NReq=1473803440.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      346014 IEndB=      346014 NGot=  4160749568 MDV=  2704751609</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2704751609 LenY=  2704643584</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  53956 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">3.63205488e-01 -1.29126625e+00 9.63292838e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021957602 -0.019746472 0.034889410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027764994 0.017354054 -0.004867327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006117232 0.025390794 -0.034360854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463213 -0.000613585 -0.003314861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012890698 0.010831703 -0.003831911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005278537 -0.004394025 -0.011844933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007967522 0.005704588 -0.011852245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001734203 -0.003154574 -0.000169089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215225 0.002756056 -0.000757333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591105 0.000166834 -0.000711531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013141406 -0.006365616 -0.004201128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019329526 0.006256388 -0.013796568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023095243 -0.011997834 0.020821510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351052 0.004285484 0.003292988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667181 0.006766995 -0.001265274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024392043 -0.010011863 0.001913498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003051306 0.002110957 0.000990878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012444206 -0.018034424 -0.000088477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003040637 -0.003523039 0.001178102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520396 -0.006753089 0.007613910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017223663 0.004531033 0.000610699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009110358 0.021913068 -0.003163140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005351426 -0.016144222 0.000877706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005084207 -0.003387678 -0.001581869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014698211 0.013853780 -0.006991184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003456747 -0.000561694 0.001784865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542302 -0.001811943 0.014809396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006854716 -0.002681924 -0.000770557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007433153 0.003097320 -0.000566527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002666228 -0.000332217 0.015073186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002367768 -0.007233788 0.001946307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003047342 0.000251280 -0.005813364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002834389 0.000437675 -0.005761582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002427274 0.006876683 0.002561570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006776893 0.000010582 -0.003045487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647213 -0.000365281 0.007837457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907648 -0.006294823 -0.002274062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746164 0.005650352 0.012473483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003753346 0.006504185 -0.003839738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664455 0.000415936 -0.005769043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004329496 0.002159976 0.004873535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000599394 0.002266844 -0.006164796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198794 -0.004414306 0.006974097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450721 -0.004355257 -0.004583328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004992217 0.000550623 -0.000968892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005541688 0.004378737 0.001492474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002583991 -0.006664209 0.007618810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008168806 -0.001354631 -0.002870181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004878128 0.004754032 0.004149742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921152 0.005015956 -0.006061604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319266 -0.006627653 0.002030956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005908231 -0.005229478 -0.001228500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004759237 -0.002261867 -0.002782882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007080985 0.002777983 -0.002742791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269242 -0.005484128 0.005783911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006248674 -0.004337424 -0.002317219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000885687 -0.004245203 0.005993694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616377 -0.003901491 -0.004141134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006607223 0.000235646 -0.000779094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000774868 0.004978194 -0.002313677</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034889410</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008602719</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27735113942</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738747409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036334673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738723670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738758241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738759665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738760054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738760086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738760086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27738760087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1154.27738760</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148389132206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.123233949570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602900512896e+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">Keep J ints in memory in canonical form, NReq=1473803440.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      346014 IEndB=      346014 NGot=  4160749568 MDV=  2704751609</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2704751609 LenY=  2704643584</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  53956 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="328">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-18.796399 -18.784569 -18.741149 -14.045610 -13.988916 -10.039626 -9.959264 -9.951982 -9.950980 -9.946377 -9.938574 -9.922533 -9.916734 -9.915761 -9.902324 -9.900024 -9.897202 -9.896514 -9.894047 -9.892855 -9.892120 -9.890123 -9.889362 -9.889035 -9.888693 -9.883697 -1.003147 -0.960627 -0.920237 -0.871092 -0.841162 -0.767808 -0.731321 -0.723477 -0.698109 -0.689972 -0.683820 -0.677566 -0.667422 -0.653740 -0.613070 -0.599636 -0.580867 -0.565746 -0.558722 -0.551864 -0.532527 -0.526147 -0.521873 -0.503097 -0.489928 -0.479051 -0.459274 -0.440957 -0.439331 -0.434979 -0.430767 -0.427401 -0.415849 -0.406745 -0.404850 -0.400952 -0.397377 -0.394461 -0.383405 -0.376444 -0.376164 -0.372062 -0.367774 -0.364720 -0.357462 -0.356326 -0.351178 -0.344519 -0.338308 -0.332763 -0.331204 -0.328779 -0.321146 -0.315883 -0.311447 -0.309209 -0.301166 -0.300450 -0.298266 -0.292925 -0.287440 -0.281804 -0.280202 -0.277600 -0.275885 -0.271574 -0.269205 -0.245949 -0.242185 -0.220267 -0.201341 -0.179579 -0.165133 -0.038804 -0.020715 0.007277 0.044801 0.052587 0.069397 0.079332 0.082907 0.086436 0.094122 0.097197 0.097862 0.100292 0.102559 0.105697 0.110597 0.114282 0.122065 0.124605 0.130425 0.132748 0.134041 0.136420 0.138601 0.141138 0.144108 0.152257 0.154069 0.155412 0.157782 0.162312 0.162978 0.167096 0.169227 0.172661 0.175052 0.177986 0.178618 0.183453 0.188077 0.189414 0.192713 0.198630 0.201074 0.203108 0.204104 0.206070 0.207936 0.216851 0.219700 0.224211 0.225180 0.229233 0.233528 0.235003 0.236783 0.239835 0.242684 0.245221 0.248977 0.261950 0.264471 0.271100 0.272361 0.272817 0.284521 0.287652 0.288245 0.295654 0.299607 0.300918 0.304094 0.305653 0.309586 0.312415 0.314080 0.320700 0.332791 0.339275 0.342318 0.345223 0.347303 0.351985 0.353128 0.357577 0.365375 0.369490 0.374337 0.379725 0.385201 0.388373 0.393514 0.402133 0.406030 0.407778 0.414998 0.417622 0.423130 0.427924 0.429571 0.431498 0.439847 0.448088 0.449353 0.459479 0.472229 0.477501 0.479680 0.484786 0.488727 0.495282 0.499529 0.513613 0.518853 0.521956 0.524627 0.534341 0.546311 0.550091 0.561428 0.569416 0.599729 0.616827 0.627346 0.638021 0.666837 0.686242 0.692107 0.700726 0.720176 0.727380 0.746020 0.763882 0.795095 0.828258 0.833302 0.837487 0.841708 0.842673 0.854182 0.868206 0.869269 0.875122 0.887394 0.903867 0.916867 0.924449 0.931078 0.939429 0.952291 0.958247 0.960574 0.976538 0.988787 0.991192 1.000905 1.002609 1.004379 1.007079 1.018253 1.035517 1.040542 1.056956 1.060527 1.071506 1.073768 1.078381 1.084937 1.094020 1.104125 1.111349 1.122912 1.130025 1.132941 1.134723 1.138402 1.143713 1.144484 1.153991 1.160877 1.168542 1.178705 1.190353 1.195778 1.201923 1.217836 1.226171 1.238336 1.264884 1.309211 1.325925 1.358829 1.369428 1.398240 1.416924 1.459274 1.463153 1.512543 1.566707 1.575874 1.689195 1.768493 1.814851 22.301363 22.402636 22.477833 22.485686 22.522440 22.537575 22.556811 22.567194 22.582371 22.584325 22.599336 22.615607 22.632998 22.641046 22.657621 22.666992 22.671227 22.671717 22.674223 22.718294 22.793627 31.533897 31.546228 41.524637 41.565934 41.573955</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.148389132206D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7707.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 07:17:53 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="328">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.281019 -0.242321 -0.253032 -0.052607 -0.264121 -0.383343 -0.373157 -0.403779 -0.412442 -0.410049 -0.375244 -0.276990 0.248966 -0.406191 -0.345123 0.488374 -0.387671 -0.321613 -0.363190 -0.538120 0.341281 -0.360673 -0.693416 -0.699700 -0.404579 -0.213466 0.175554 0.220923 0.215985 0.179217 0.196792 0.211707 0.213775 0.196824 0.219510 0.194284 0.222578 0.197386 0.224600 0.239440 0.216130 0.213584 0.191608 0.188623 0.257099 0.228520 0.203637 0.208304 0.203158 0.203992 0.262403 0.277138 0.242563 0.232873 0.216263 0.220265 0.211309 0.211892 0.252064 0.233221</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                            dictRef="x:d"
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                        y3="-0.7431337"
                        z3="-0.06011812"/>
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                        z3="0.18018526"/>
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                        y3="-2.01800391"
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                        x3="7.93885319"
                        y3="0.58286881"
                        z3="0.21376215"/>
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                        id="a10"
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                        y3="-0.71768486"
                        z3="0.21012362"/>
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                        x3="4.41432854"
                        y3="-0.91581109"
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                        z3="-0.10142134"/>
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                        id="a60"
                        x3="-2.13568505"
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040296</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H34N2O3)]</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">
               <atomArray>
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                        id="a1"
                        x3="2.15928"
                        y3="-0.0853"
                        z3="0.10012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.95106"
                        y3="1.08844"
                        z3="-0.31388"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.54343"
                        y3="1.87351"
                        z3="-1.0192"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.83922"
                        y3="-0.74313"
                        z3="-0.06012"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.04855"
                        y3="0.57036"
                        z3="0.18019"/>
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                        id="a6"
                        x3="6.6024"
                        y3="-2.0180"
                        z3="-0.02512"/>
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                        y3="0.31289"
                        z3="0.7397"/>
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                        x3="8.03013"
                        y3="-1.82247"
                        z3="-0.57456"/>
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                        id="a9"
                        x3="7.93885"
                        y3="0.58287"
                        z3="0.21376"/>
                  <atom elementType="C"
                        id="a10"
                        x3="8.77381"
                        y3="-0.71769"
                        z3="0.21012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.41433"
                        y3="-0.91581"
                        z3="0.30794"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55049"
                        y3="0.15612"
                        z3="-0.36963"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.21991"
                        y3="0.88586"
                        z3="-0.31068"/>
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                        id="a14"
                        x3="-6.64707"
                        y3="-0.62663"
                        z3="-0.16277"/>
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                        id="a15"
                        x3="-6.9801"
                        y3="-2.12068"
                        z3="0.05242"/>
                  <atom elementType="C"
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                        x3="-1.19794"
                        y3="1.3998"
                        z3="-0.10142"/>
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                        id="a17"
                        x3="-0.22555"
                        y3="-0.6681"
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                        id="a18"
                        x3="-5.14306"
                        y3="-0.35448"
                        z3="-0.08764"/>
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                        id="a19"
                        x3="-8.49601"
                        y3="-2.41257"
                        z3="-0.0316"/>
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                        id="a20"
                        x3="-2.49008"
                        y3="0.80194"
                        z3="-0.08483"/>
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                        x3="-3.63985"
                        y3="1.59498"
                        z3="-0.30804"/>
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                        id="a22"
                        x3="-1.07559"
                        y3="2.79009"
                        z3="-0.3553"/>
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                        id="a23"
                        x3="-0.34868"
                        y3="-1.95603"
                        z3="0.15511"/>
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                        id="a24"
                        x3="-8.8325"
                        y3="-3.90448"
                        z3="0.17653"/>
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                        id="a25"
                        x3="-3.52353"
                        y3="2.98328"
                        z3="-0.55562"/>
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                        id="a26"
                        x3="-2.23971"
                        y3="3.55828"
                        z3="-0.58062"/>
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                        x3="6.66648"
                        y3="-2.42395"
                        z3="1.02017"/>
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                        y3="-2.76368"
                        z3="-0.63659"/>
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                        x3="5.91458"
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                        x3="6.57313"
                        y3="0.01276"
                        z3="1.82083"/>
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                        x3="8.5796"
                        y3="-2.78188"
                        z3="-0.51681"/>
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                        id="a32"
                        x3="7.96268"
                        y3="-1.53639"
                        z3="-1.64193"/>
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                        id="a33"
                        x3="7.86829"
                        y3="0.98238"
                        z3="-0.81613"/>
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                        id="a34"
                        x3="8.42129"
                        y3="1.35584"
                        z3="0.84249"/>
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                        x3="9.77311"
                        y3="-0.53629"
                        z3="-0.22862"/>
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                        id="a36"
                        x3="8.93518"
                        y3="-1.0538"
                        z3="1.25565"/>
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                        x3="4.0757"
                        y3="-1.90929"
                        z3="-0.03912"/>
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                        x3="4.24812"
                        y3="-0.88101"
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                        x3="3.84883"
                        y3="1.18317"
                        z3="-0.09585"/>
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                        id="a40"
                        x3="3.58946"
                        y3="0.06511"
                        z3="-1.46853"/>
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                        x3="-7.1609"
                        y3="-0.00986"
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                        id="a42"
                        x3="-7.02004"
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                        id="a43"
                        x3="-6.60143"
                        y3="-2.45063"
                        z3="1.04278"/>
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                        id="a44"
                        x3="-6.45001"
                        y3="-2.73481"
                        z3="-0.70569"/>
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                        id="a45"
                        x3="0.64289"
                        y3="-0.75617"
                        z3="1.66788"/>
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                        id="a46"
                        x3="-1.1193"
                        y3="-0.51862"
                        z3="1.62506"/>
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                        id="a47"
                        x3="-4.73855"
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                        z3="0.90867"/>
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                        id="a48"
                        x3="-4.59793"
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                        z3="-0.86581"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.02653"
                        y3="-1.80187"
                        z3="0.72685"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.87535"
                        y3="-2.08009"
                        z3="-1.01915"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.59448"
                        y3="-0.27302"
                        z3="0.07144"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.09115"
                        y3="3.25488"
                        z3="-0.39705"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.57695"
                        y3="-2.12392"
                        z3="-0.42007"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.19334"
                        y3="-1.9077"
                        z3="-0.55469"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.50345"
                        y3="-2.82617"
                        z3="0.81978"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.9207"
                        y3="-4.08591"
                        z3="0.10799"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.49416"
                        y3="-4.2540"
                        z3="1.17036"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.33655"
                        y3="-4.5334"
                        z3="-0.58681"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.4289"
                        y3="3.57231"
                        z3="-0.7262"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.13569"
                        y3="4.63165"
                        z3="-0.77369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
               </bondArray>
               <formula concise="C 21 H 34 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</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/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/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-6800.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=000040296-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000040296</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000193 0.000052 0.089797 0.022317</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">-1.566237e-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">2217.6669228586</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H34N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.119126"
                                 y3="-0.047821"
                                 z3="0.124356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.956991"
                                 y3="1.366513"
                                 z3="-0.060667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.550327"
                                 y3="2.039534"
                                 z3="-0.76361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.775958"
                                 y3="-0.788411"
                                 z3="-0.157621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.067225"
                                 y3="0.65756"
                                 z3="0.306343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.501124"
                                 y3="-2.080539"
                                 z3="-0.273848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.490727"
                                 y3="0.152981"
                                 z3="0.744502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.92825"
                                 y3="-1.866154"
                                 z3="-0.817784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.91692"
                                 y3="0.43882"
                                 z3="0.232169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="8.712653"
                                 y3="-0.876593"
                                 z3="0.073736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.350461"
                                 y3="-0.960103"
                                 z3="0.208546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.511956"
                                 y3="0.204369"
                                 z3="-0.334833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.204904"
                                 y3="0.989179"
                                 z3="-0.163981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.701698"
                                 y3="-0.305753"
                                 z3="-0.07652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.076866"
                                 y3="-1.804349"
                                 z3="-0.02289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.194248"
                                 y3="1.545448"
                                 z3="0.133629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.272563"
                                 y3="-0.658017"
                                 z3="0.982996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.189545"
                                 y3="-0.086523"
                                 z3="0.007652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.601588"
                                 y3="-2.041862"
                                 z3="-0.117907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.50339"
                                 y3="0.986462"
                                 z3="0.101805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.631268"
                                 y3="1.831746"
                                 z3="-0.016887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.033157"
                                 y3="2.951244"
                                 z3="0.032981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.442769"
                                 y3="-1.840968"
                                 z3="0.006887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.980218"
                                 y3="-3.537451"
                                 z3="-0.071011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.476205"
                                 y3="3.235043"
                                 z3="-0.111404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.176142"
                                 y3="3.772478"
                                 z3="-0.090346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.563948"
                                 y3="-2.601301"
                                 z3="0.719323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.931173"
                                 y3="-2.738256"
                                 z3="-0.956377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.918192"
                                 y3="1.096116"
                                 z3="0.80621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.551609"
                                 y3="-0.266471"
                                 z3="1.785033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.449445"
                                 y3="-2.841317"
                                 z3="-0.873696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.858254"
                                 y3="-1.461938"
                                 z3="-1.846082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.847585"
                                 y3="0.951672"
                                 z3="-0.746326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.428701"
                                 y3="1.123432"
                                 z3="0.93567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.7123"
                                 y3="-0.676299"
                                 z3="-0.355914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="8.874803"
                                 y3="-1.330774"
                                 z3="1.073516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.978771"
                                 y3="-1.899037"
                                 z3="-0.241315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.196876"
                                 y3="-1.04304"
                                 z3="1.312752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.843603"
                                 y3="1.185915"
                                 z3="0.046451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.536753"
                                 y3="0.234424"
                                 z3="-1.43749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.188966"
                                 y3="0.237301"
                                 z3="0.755819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.074844"
                                 y3="0.144769"
                                 z3="-1.016149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.697907"
                                 y3="-2.252487"
                                 z3="0.919786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.573232"
                                 y3="-2.345677"
                                 z3="-0.851259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.599809"
                                 y3="-0.844568"
                                 z3="1.629099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.154864"
                                 y3="-0.553655"
                                 z3="1.636769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.78323"
                                 y3="-0.486806"
                                 z3="0.96135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.66996"
                                 y3="-0.588336"
                                 z3="-0.836671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-9.105746"
                                 y3="-1.503969"
                                 z3="0.710429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.981112"
                                 y3="-1.591499"
                                 z3="-1.057503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.638155"
                                 y3="-0.095772"
                                 z3="0.139977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.035784"
                                 y3="3.389576"
                                 z3="0.029331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.471404"
                                 y3="-1.970484"
                                 z3="-0.595864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.29296"
                                 y3="-1.690372"
                                 z3="-0.681661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.616482"
                                 y3="-2.774541"
                                 z3="0.573594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-10.073997"
                                 y3="-3.679125"
                                 z3="-0.144299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.642122"
                                 y3="-4.004266"
                                 z3="0.873498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.511208"
                                 y3="-4.091918"
                                 z3="-0.905745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.365341"
                                 y3="3.864871"
                                 z3="-0.203626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.042184"
                                 y3="4.857228"
                                 z3="-0.165262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a50" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a51" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a57" order="S"/>
                           <bond atomRefs2="a24 a58" order="S"/>
                           <bond atomRefs2="a24 a56" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                           <bond atomRefs2="a26 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 34 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.2362999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4062740 0.0505326 0.0455346</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= 25200 NPrTT= 125898 LenC2= 17387 LenP2D= 51854.</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= 328 RedAO= T EigKep= 5.82D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 296 299 299 301 301 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.69719431813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.66776952049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029424797644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.05604806185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.388278541358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.97810732477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077940737077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.22870873096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250601406192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27519632043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046487589463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27667711927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001480798847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27706210611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000384986840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27708567914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023573026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27708995497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004275827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724016321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150208240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724060339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724056243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724091123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724092998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724093174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724093202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.27724093202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1154.27724093</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.148389932141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.123235344026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.602901248094e+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">Keep J ints in memory in canonical form, NReq=1473803992.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      346566 IEndB=      346566 NGot=  4160749568 MDV=  2704751057</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2704751057 LenY=  2704643032</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  53956 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748636 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="9">Keep J ints in memory in canonical form, NReq=1473475103.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.47D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 180 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.65D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 5.32D-01 5.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.38D-04 7.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 1.91D-08 1.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.62D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 7.41D-16 2.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 814 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 263.29 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">359.909 -1.850 261.226 -1.820 -4.735 168.734</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">506.991 -3.952 449.929 -5.105 -24.728 293.588</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">PT5074.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 07:28:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.79638 -18.78457 -18.74115 -14.04560 -13.98889 -10.03962 -9.95926 -9.95198 -9.95098 -9.94637 -9.93857 -9.92253 -9.91673 -9.91575 -9.90232 -9.90001 -9.89719 -9.89650 -9.89404 -9.89284 -9.89212 -9.89012 -9.88936 -9.88903 -9.88868 -9.88369 -1.00314 -0.96062 -0.92023 -0.87109 -0.84115 -0.76780 -0.73131 -0.72347 -0.69811 -0.68997 -0.68382 -0.67756 -0.66742 -0.65374 -0.61307 -0.59963 -0.58087 -0.56574 -0.55872 -0.55186 -0.53252 -0.52614 -0.52187 -0.50309 -0.48993 -0.47905 -0.45927 -0.44095 -0.43933 -0.43497 -0.43076 -0.42740 -0.41585 -0.40674 -0.40485 -0.40095 -0.39737 -0.39446 -0.38340 -0.37644 -0.37616 -0.37206 -0.36777 -0.36471 -0.35746 -0.35632 -0.35118 -0.34452 -0.33831 -0.33276 -0.33120 -0.32878 -0.32114 -0.31588 -0.31144 -0.30921 -0.30116 -0.30045 -0.29826 -0.29292 -0.28744 -0.28180 -0.28020 -0.27760 -0.27588 -0.27157 -0.26920 -0.24594 -0.24218 -0.22026 -0.20134 -0.17958 -0.16512</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.03880 -0.02072 0.00728 0.04482 0.05260 0.06941 0.07933 0.08291 0.08645 0.09413 0.09720 0.09786 0.10030 0.10256 0.10570 0.11060 0.11429 0.12206 0.12461 0.13042 0.13276 0.13404 0.13642 0.13860 0.14114 0.14411 0.15226 0.15407 0.15542 0.15778 0.16231 0.16298 0.16710 0.16923 0.17266 0.17506 0.17799 0.17862 0.18346 0.18808 0.18942 0.19271 0.19863 0.20107 0.20311 0.20411 0.20607 0.20794 0.21685 0.21970 0.22421 0.22519 0.22923 0.23352 0.23500 0.23676 0.23984 0.24269 0.24523 0.24897 0.26195 0.26447 0.27109 0.27237 0.27282 0.28453 0.28766 0.28825 0.29565 0.29961 0.30093 0.30410 0.30568 0.30961 0.31242 0.31412 0.32071 0.33279 0.33928 0.34232 0.34522 0.34730 0.35199 0.35314 0.35758 0.36540 0.36949 0.37434 0.37976 0.38521 0.38837 0.39351 0.40212 0.40604 0.40786 0.41501 0.41765 0.42315 0.42793 0.42958 0.43152 0.43985 0.44807 0.44934 0.45952 0.47222 0.47750 0.47969 0.48478 0.48874 0.49527 0.49953 0.51360 0.51884 0.52193 0.52462 0.53434 0.54632 0.55010 0.56144 0.56942 0.59975 0.61679 0.62735 0.63799 0.66684 0.68623 0.69213 0.70074 0.72018 0.72737 0.74601 0.76388 0.79512 0.82828 0.83331 0.83747 0.84171 0.84268 0.85420 0.86820 0.86928 0.87514 0.88741 0.90388 0.91689 0.92446 0.93109 0.93943 0.95229 0.95825 0.96058 0.97654 0.98880 0.99121 1.00091 1.00261 1.00437 1.00709 1.01826 1.03552 1.04055 1.05694 1.06054 1.07150 1.07376 1.07838 1.08494 1.09401 1.10413 1.11136 1.12290 1.13002 1.13294 1.13472 1.13840 1.14372 1.14448 1.15399 1.16091 1.16854 1.17870 1.19035 1.19575 1.20190 1.21784 1.22616 1.23834 1.26490 1.30920 1.32592 1.35883 1.36942 1.39824 1.41694 1.45927 1.46316 1.51254 1.56672 1.57588 1.68921 1.76851 1.81484 22.30137 22.40264 22.47784 22.48569 22.52244 22.53758 22.55681 22.56720 22.58238 22.58433 22.59934 22.61561 22.63300 22.64105 22.65763 22.66700 22.67123 22.67172 22.67423 22.71830 22.79363 31.53391 31.54626 41.52465 41.56594 41.57396</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.318744 -0.267421 -0.276769 -0.079765 -0.257873 -0.369756 -0.361084 -0.387398 -0.393213 -0.398667 -0.355044 -0.259996 0.269892 -0.399534 -0.339439 0.464570 -0.362519 -0.302534 -0.350970 -0.524150 0.355123 -0.377500 -0.681191 -0.693217 -0.405472 -0.193851 0.167469 0.212504 0.208995 0.173083 0.192488 0.205990 0.208197 0.192996 0.215410 0.188777 0.214789 0.194015 0.229524 0.239391 0.212454 0.212977 0.184971 0.185226 0.253395 0.225766 0.200263 0.201705 0.197829 0.198093 0.261133 0.288969 0.249232 0.221784 0.213884 0.218831 0.209381 0.209742 0.251698 0.225561</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.318744 -0.267421 -0.276769 -0.079765 -0.257873 0.010218 0.020995 0.011080 0.007980 0.005520 0.053761 0.208919 0.269892 0.025897 0.030757 0.464570 0.116641 0.099434 0.044952 -0.263017 0.355123 -0.088531 0.003709 -0.055264 -0.153773 0.031710</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">9.81171119e-02 -1.72936952e+00 7.55040476e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59909209e+02 -1.84960631e+00 2.61226477e+02 -1.81991126e+00 -4.73457535e+00 1.68734254e+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">-13.5222 -8.0820 -5.0937 -0.0013 0.0005 0.0010 4.2555 5.8984 15.5109</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <atom elementType="H"
                        id="a47"
                        x3="-4.738551"
                        y3="-0.63485"
                        z3="0.908665"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.597928"
                        y3="-0.930634"
                        z3="-0.865808"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-9.026526"
                        y3="-1.801873"
                        z3="0.726849"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-8.875353"
                        y3="-2.080092"
                        z3="-1.019152"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.59448"
                        y3="-0.27302"
                        z3="0.07144"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.091146"
                        y3="3.254879"
                        z3="-0.397045"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.576947"
                        y3="-2.123919"
                        z3="-0.42007"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.193343"
                        y3="-1.907696"
                        z3="-0.554688"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.503447"
                        y3="-2.826166"
                        z3="0.819781"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-9.920699"
                        y3="-4.085914"
                        z3="0.107991"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-8.494158"
                        y3="-4.253996"
                        z3="1.170358"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.336551"
                        y3="-4.533396"
                        z3="-0.586805"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.428903"
                        y3="3.572313"
                        z3="-0.726202"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.135685"
                        y3="4.631654"
                        z3="-0.77369"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.2362999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H34N2O3/c1-3-5-9-16-25-20-12-10-11-19(18-20)23(4-2)21(24)26-17-15-22-13-7-6-8-14-22/h10-12,18H,3-9,13-17H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,19,17,15,10,8,9,14,26,22,25,6,7,11,18,12,20,16,21,13,4,5,3,2,1/E:(7,8)(13,14)/CRV:10.3,11.3,12.3,18.3,19.3,20.3,21.3,24.1/rA:60OOO1NNCCCCCCCC3CCC3CCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s7;s8s9;s4;s1s11;s1s3s5;;s14;s5;s5;s2s14;s15;s16;s2s20;s16;s17;s19;s21;s22s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s19;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
