<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191065</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33644"
                        y3="2.91777"
                        z3="-0.63267"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.55258"
                        y3="4.0554"
                        z3="0.71252"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.68677"
                        y3="-1.55663"
                        z3="0.45164"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.37947"
                        y3="-0.84215"
                        z3="-0.55191"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.65428"
                        y3="-1.65773"
                        z3="-1.04577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.43356"
                        y3="-2.7118"
                        z3="1.05503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.03648"
                        y3="-0.40588"
                        z3="0.72609"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.38125"
                        y3="-1.45115"
                        z3="-1.49129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.08807"
                        y3="-1.66063"
                        z3="-1.60027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.87921"
                        y3="-2.72626"
                        z3="0.53072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.69038"
                        y3="-1.61272"
                        z3="1.4180"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.03667"
                        y3="-2.67549"
                        z3="-0.8305"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.91081"
                        y3="-2.80732"
                        z3="-1.00035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.70784"
                        y3="-2.29427"
                        z3="0.49475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29414"
                        y3="-1.49934"
                        z3="1.01115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70079"
                        y3="0.32163"
                        z3="-1.21715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.61456"
                        y3="-0.1913"
                        z3="0.62141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.48633"
                        y3="0.76416"
                        z3="-0.4164"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.59343"
                        y3="-0.27878"
                        z3="0.01072"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.36436"
                        y3="0.99485"
                        z3="0.96139"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.01493"
                        y3="2.30099"
                        z3="0.94104"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.33331"
                        y3="2.09303"
                        z3="-0.16598"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.03577"
                        y3="3.35282"
                        z3="1.3800"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.27189"
                        y3="2.86675"
                        z3="0.53966"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.46633"
                        y3="3.11941"
                        z3="2.83274"/>
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                        id="a26"
                        x3="3.23848"
                        y3="3.35789"
                        z3="0.42962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.10752"
                        y3="-0.7693"
                        z3="-1.43247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.10696"
                        y3="-2.55612"
                        z3="-1.4029"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.94859"
                        y3="-3.69063"
                        z3="0.85135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.44195"
                        y3="-2.57336"
                        z3="2.15784"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.78902"
                        y3="0.39644"
                        z3="0.56773"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.24653"
                        y3="0.01994"
                        z3="1.38307"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.83881"
                        y3="-1.77077"
                        z3="-2.40705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.16464"
                        y3="-0.73002"
                        z3="-1.80984"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.05962"
                        y3="-1.73831"
                        z3="-2.70213"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.57401"
                        y3="-0.69202"
                        z3="-1.3668"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.40012"
                        y3="-1.80642"
                        z3="0.86483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.42719"
                        y3="-3.57612"
                        z3="0.97597"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.17606"
                        y3="-1.28441"
                        z3="2.35467"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.90623"
                        y3="-2.33955"
                        z3="1.70887"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.26599"
                        y3="-3.45061"
                        z3="-0.6473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.77235"
                        y3="-3.12174"
                        z3="-1.52355"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.51186"
                        y3="-3.78171"
                        z3="-1.33976"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.95401"
                        y3="-2.75895"
                        z3="-1.36327"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.12522"
                        y3="-3.1934"
                        z3="0.98378"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.5645"
                        y3="-1.6194"
                        z3="0.30813"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.67111"
                        y3="-2.37236"
                        z3="0.71391"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.3642"
                        y3="-1.53522"
                        z3="2.12385"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.34786"
                        y3="-0.00085"
                        z3="-2.22413"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.38931"
                        y3="1.1842"
                        z3="-1.38856"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.99189"
                        y3="-1.29222"
                        z3="-0.19627"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.40036"
                        y3="0.76729"
                        z3="1.29432"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.54741"
                        y3="4.36632"
                        z3="1.32772"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.01479"
                        y3="2.18003"
                        z3="2.9576"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.59748"
                        y3="3.08902"
                        z3="3.50043"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.1195"
                        y3="3.92733"
                        z3="3.18098"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.92325"
                        y3="3.53038"
                        z3="-0.60567"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.78736"
                        y3="2.40976"
                        z3="0.45217"/>
                  <atom elementType="H"
                        id="a59"
                        x3="3.94509"
                        y3="4.1516"
                        z3="0.69561"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-2.17461"
                        y3="3.87583"
                        z3="-0.31462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
               </bondArray>
               <formula concise="C 22 H 34 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/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-13542.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=000191065.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191065</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">22 60 24 5 6 15 7 8 16 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 13 37 38 14 39 40 14 41 42 43 44 45 46 17 47 48 18 49 50 19 20 19 22 51 21 52 23 24 24 25 26 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.38 1.0224 1.2335 1.5012 1.5021 1.5019 1.5017 1.5023 1.5025 1.5373 1.1126 1.1109 1.5379 1.1112 1.1115 1.5371 1.1114 1.1122 1.5379 1.1113 1.1114 1.5335 1.105 1.1085 1.5335 1.1086 1.1049 1.5337 1.105 1.1081 1.5337 1.1083 1.1049 1.1063 1.1056 1.1054 1.1064 1.5247 1.113 1.1155 1.5205 1.1147 1.1169 1.3564 1.4439 1.4379 1.3609 1.1085 1.3522 1.1117 1.5301 1.4619 1.491 1.5331 1.5329 1.1262 1.0949 1.0962 1.0957 1.0959 1.0958 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">22 5 5 6 7 7 8 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 13 13 35 6 6 6 13 13 37 7 7 7 14 14 39 8 8 8 14 14 41 9 9 9 10 10 43 11 11 11 12 12 45 3 3 3 17 17 47 4 4 4 18 18 49 15 15 19 16 16 19 17 17 18 17 17 21 20 20 23 1 1 18 21 21 21 25 25 26 2 2 21 23 23 23 54 54 55 23 23 23 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">60 6 15 15 8 16 16 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 10 43 44 43 44 44 12 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 19 20 20 19 22 22 18 51 51 21 52 52 23 24 24 18 24 24 25 26 53 26 53 53 21 22 22 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">109.8641 111.0799 110.7383 109.9185 110.9874 110.4501 109.7761 109.8609 107.6719 112.6928 109.5414 109.9994 106.9726 109.733 112.7569 107.8508 109.8454 109.4108 107.1504 109.9434 112.6254 107.6488 110.0532 109.685 106.7808 109.7697 107.8407 112.7195 109.4578 109.8345 107.1265 111.1425 109.6217 109.3435 110.5699 109.6207 106.4235 111.1157 109.3384 109.6372 109.5757 110.5762 106.4818 111.1088 109.5884 109.3973 110.5321 109.6345 106.4649 111.0938 109.3573 109.6213 109.592 110.5507 106.5127 109.8766 110.1891 110.188 110.2083 110.1734 106.1468 109.8965 110.2219 110.1297 110.2036 110.1641 106.1658 110.5352 112.9322 108.1881 110.8041 108.094 106.0414 110.6734 108.5971 112.8104 107.8815 110.3908 106.2577 117.1745 114.401 128.4245 116.189 118.0933 125.7177 129.7923 117.5926 112.6106 130.9781 112.7242 116.2976 119.1618 127.2589 113.579 116.0802 111.5552 132.3635 110.7669 110.3576 108.421 111.5709 107.6245 107.9671 122.3279 113.8516 123.7616 112.2944 111.0265 110.8742 107.6848 107.3224 107.4183 111.1333 112.1725 110.9747 107.4406 107.5108 107.3869</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="174">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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="174">60 60 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 3 3 47 47 48 48 4 4 49 49 50 50 15 15 20 20 15 15 19 19 16 16 22 22 16 16 19 19 17 17 52 52 20 20 20 24 24 24 20 20 23 23 1 1 18 18 21 21 21 26 26 26 53 53 53 21 21 21 25 25 25 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="174">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="174">22 22 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="174">18 24 9 27 28 9 27 28 10 29 30 10 29 30 17 47 48 17 47 48 11 31 32 11 31 32 12 33 34 12 33 34 18 49 50 18 49 50 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 10 43 44 10 43 44 10 43 44 9 43 44 9 43 44 9 43 44 12 45 46 12 45 46 12 45 46 11 45 46 11 45 46 11 45 46 19 20 19 20 19 20 19 22 19 22 19 22 18 51 18 51 21 52 21 52 17 51 17 51 1 24 1 24 23 24 23 24 25 26 53 25 26 53 2 22 2 22 2 21 2 21 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="174">174.4061 -5.2727 -59.7236 -178.9552 63.3148 177.8401 58.6085 -59.1215 59.7992 -62.9918 178.9066 -177.2909 59.9181 -58.1835 -67.7892 56.982 174.0359 169.1001 -66.1287 50.9252 59.7122 -63.4089 179.1503 -178.2953 58.5835 -58.8573 -59.8001 -178.979 62.9774 177.8154 58.6365 -59.4071 69.5264 -172.2296 -54.7161 -167.7706 -49.5266 67.9869 57.2915 179.8256 -63.8614 175.3713 -62.0946 54.2184 -67.318 55.2161 171.5291 -57.4988 63.5772 179.9664 66.9982 -171.9258 -55.5366 -175.6426 -54.5666 61.8226 -57.2821 -179.7232 63.9021 67.3363 -55.1047 -171.4795 -175.4694 62.0895 -54.2852 57.5578 -63.537 -179.9653 175.739 54.6441 -61.7841 -66.9096 171.9956 55.5674 -55.0819 66.5395 -176.6588 -177.0663 -55.445 61.3568 65.9083 -172.4704 -55.6687 55.2161 -66.3937 176.8018 -65.7204 172.6697 55.8653 177.2063 55.5965 -61.2079 55.0486 176.6985 -66.4918 176.9417 -61.4084 55.4013 -65.9963 55.6536 172.4633 -55.2284 -176.8892 66.2915 65.7284 -55.9324 -172.7517 -177.1659 61.1734 -55.6459 126.487 -53.4909 0.5126 -179.4653 -115.2806 64.7415 47.3661 -132.6683 -71.313 108.6526 172.9805 -7.0539 177.1348 -2.0301 -2.8909 177.9442 -169.8553 10.0481 10.1698 -169.9269 173.2729 -7.5289 -6.6897 172.5085 2.1513 -178.253 -177.8868 1.7089 179.2736 -0.5197 -0.627 179.5797 -60.1285 63.9341 -178.0073 119.692 -116.2454 1.8132 170.711 -12.2558 -9.0921 167.9411 7.924 -169.3351 -171.6856 11.0553 65.6011 -55.0196 -174.3481 -57.7649 -178.3856 62.286 -176.0353 63.344 -55.9845 56.6962 -63.6028 176.2772 -179.7057 59.9953 -60.1248 -61.6407 178.0603 57.9403</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="174">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">360</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= 21078 LenP2D= 63014.</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= 1.43D-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 14 out of a maximum of 360</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">0.00060 0.00298 0.00327 0.00340 0.00385 0.00488 0.00494 0.00524 0.00525 0.00577 0.00637 0.00741 0.00818 0.00883 0.01134 0.01401 0.01467 0.01502 0.01546 0.01771 0.01867 0.01938 0.02093 0.02133 0.02137 0.02227 0.02330 0.02427 0.02870 0.02918 0.03787 0.03941 0.03990 0.04248 0.04255 0.04398 0.04450 0.04589 0.04791 0.04871 0.04888 0.04918 0.04980 0.05009 0.05420 0.05432 0.05473 0.05532 0.05594 0.05597 0.05695 0.05817 0.05819 0.06013 0.06072 0.06193 0.06418 0.06612 0.06631 0.07210 0.07901 0.07904 0.07957 0.07962 0.07971 0.08046 0.08435 0.08442 0.08791 0.08849 0.09000 0.09027 0.09143 0.09165 0.10057 0.10070 0.11953 0.11966 0.12283 0.12370 0.13365 0.13472 0.14878 0.15087 0.15506 0.15697 0.15853 0.15971 0.15996 0.16003 0.16010 0.16018 0.16031 0.16096 0.16650 0.17902 0.18113 0.18210 0.20065 0.21008 0.21170 0.22192 0.22798 0.22985 0.23471 0.24012 0.24137 0.25164 0.25648 0.26498 0.27454 0.27492 0.27821 0.28097 0.28236 0.28261 0.28655 0.28675 0.28833 0.29034 0.29207 0.29506 0.29660 0.30522 0.30902 0.31089 0.31375 0.31413 0.31542 0.31778 0.32013 0.32088 0.32109 0.32225 0.32332 0.32345 0.32396 0.32439 0.32446 0.32456 0.32469 0.32481 0.32539 0.32634 0.32750 0.32763 0.32789 0.32807 0.32910 0.32969 0.33016 0.33075 0.33107 0.33138 0.33143 0.33150 0.33220 0.33419 0.34118 0.34142 0.34161 0.34181 0.34241 0.34679 0.36040 0.38040 0.38760 0.41515 0.42858 0.51819 0.52618 0.54467 0.56715 0.77361</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59234778D-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">0.00196977 0.00000192 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="354">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A114 A115 A116 A117 A118 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="354">2.61181 1.95891 2.48332 2.80873 2.80567 2.79504 2.81079 2.80768 2.79493 2.91242 2.08838 2.12125 2.91475 2.12158 2.09146 2.91344 2.11983 2.08942 2.91417 2.09048 2.12039 2.92079 2.09163 2.09325 2.92129 2.09269 2.09194 2.92157 2.09178 2.09332 2.92186 2.09290 2.09196 2.09770 2.09057 2.09084 2.09729 2.90795 2.11377 2.09758 2.90589 2.09517 2.10610 2.65067 2.69714 2.68708 2.65264 2.08101 2.64626 2.07968 2.90415 2.74109 2.80744 2.93306 2.93347 2.08652 2.09089 2.08788 2.08975 2.08802 2.09160 2.08970 1.77961 1.95338 1.96620 1.96891 1.94814 1.95477 1.96545 1.93712 1.89149 1.93102 1.92510 1.90664 1.87137 1.93670 1.94028 1.89079 1.90088 1.92242 1.87174 1.93978 1.92940 1.89185 1.90838 1.92513 1.86796 1.93632 1.89058 1.94001 1.92227 1.90061 1.87307 1.93274 1.90864 1.89858 1.93204 1.91360 1.87710 1.93358 1.89782 1.90886 1.91101 1.93228 1.87916 1.93234 1.90889 1.90040 1.93212 1.91147 1.87754 1.93455 1.89801 1.90860 1.91090 1.93169 1.87894 1.92206 1.90756 1.93052 1.90785 1.92823 1.86664 1.92213 1.92995 1.90732 1.92831 1.90886 1.86627 1.97889 1.96066 1.86672 1.89962 1.89570 1.85704 1.98529 1.89189 1.96258 1.88410 1.89257 1.84030 2.04072 2.02265 2.21889 2.06035 2.02575 2.19642 2.27831 2.04683 1.95805 2.31364 1.95447 2.01472 2.05910 2.20634 2.01773 2.05779 1.91964 2.30575 1.94668 1.94448 1.85798 1.93903 1.88562 1.88623 2.12949 1.96546 2.18823 1.94859 1.93949 1.92032 1.88628 1.88108 1.88590 1.93890 1.94843 1.92045 1.88618 1.88608 1.88168 3.13243 -0.01125 -1.02164 -3.13810 1.09800 3.02099 0.90453 -1.14256 1.02010 -1.09825 3.13253 -3.02396 1.14087 -0.91153 -1.23620 0.92660 2.95789 2.81456 -1.30582 0.72547 1.02469 -1.09784 -3.14010 -3.03642 1.12423 -0.91803 -1.02433 -3.13620 1.09324 3.04257 0.93070 -1.12304 1.35453 -2.83289 -0.80537 -2.71591 -0.62014 1.40738 0.98092 3.11454 -1.12319 3.07751 -1.07205 0.97341 -1.15295 0.98067 3.02613 -0.97928 1.12165 -3.11390 1.16205 -3.02020 -0.97258 -3.07297 -0.97203 1.07560 -0.98073 -3.11437 1.12165 1.15403 -0.97961 -3.02678 -3.07954 1.07001 -0.97716 0.98380 -1.11771 3.11815 3.07687 0.97536 -1.07196 -1.15677 3.02490 0.97758 -0.94439 1.15170 -3.08080 -3.06429 -0.96820 1.08249 1.15075 -3.03634 -0.98565 0.94361 -1.15230 3.08136 -1.14945 3.03781 0.98830 3.06452 0.96860 -1.08092 0.93954 3.07571 -1.15770 3.05954 -1.08747 0.96230 -1.15623 0.97994 3.02971 -0.94236 -3.07951 1.15395 1.15147 -0.98567 -3.03540 -3.06320 1.08284 -0.96689 2.49438 -0.69010 0.29867 -2.88582 -1.71633 1.38237 0.34061 -2.83774 -1.75955 1.34529 2.53803 -0.64032 3.08678 -0.05539 -0.00641 3.13461 -3.10430 0.06803 -0.01068 -3.12153 3.13061 -0.01042 0.02975 -3.11128 0.00608 -3.13287 3.10765 -0.03130 -3.13110 0.00329 -0.02108 3.11331 -1.09546 1.08234 3.13481 2.05256 -2.05282 -0.00035 -3.13449 0.00504 0.00005 3.13958 0.01053 -3.12917 -3.13355 0.00994 1.10953 -0.99784 -3.08584 -1.07132 3.10449 1.01649 -3.13748 1.03833 -1.04967 1.00817 -1.09855 3.09609 -3.09294 1.08353 -1.00501 -1.02715 -3.13387 1.06078</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000116 0.000015 0.009436 0.001970</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">-2.798272e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">22 60 24 5 6 15 7 8 16 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 13 37 38 14 39 40 14 41 42 43 44 45 46 17 47 48 18 49 50 19 20 19 22 51 21 52 23 24 24 25 26 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.3821 1.0366 1.3141 1.4863 1.4847 1.4791 1.4874 1.4858 1.479 1.5412 1.1051 1.1225 1.5424 1.1227 1.1068 1.5417 1.1218 1.1057 1.5421 1.1062 1.1221 1.5456 1.1068 1.1077 1.5459 1.1074 1.107 1.546 1.1069 1.1077 1.5462 1.1075 1.107 1.1101 1.1063 1.1064 1.1098 1.5388 1.1186 1.11 1.5377 1.1087 1.1145 1.4027 1.4273 1.4219 1.4037 1.1012 1.4003 1.1005 1.5368 1.4505 1.4856 1.5521 1.5523 1.1041 1.1064 1.1049 1.1058 1.1049 1.1068 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">22 5 5 6 7 7 8 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 13 13 35 6 6 6 13 13 37 7 7 7 14 14 39 8 8 8 14 14 41 9 9 9 10 10 43 11 11 11 12 12 45 3 3 3 17 17 47 4 4 4 18 18 49 15 15 19 16 16 19 17 17 18 17 17 21 20 20 23 1 1 18 21 21 21 25 25 26 2 2 21 23 23 23 54 54 55 23 23 23 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">60 6 15 15 8 16 16 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 14 41 42 41 42 42 10 43 44 43 44 44 12 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 19 20 20 19 22 22 18 51 51 21 52 52 23 24 24 18 24 24 25 26 53 26 53 53 21 22 22 54 55 56 55 56 56 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">101.9639 111.9207 112.655 112.8103 111.6203 112.0 112.6121 110.9887 108.3745 110.6394 110.3003 109.2423 107.2218 110.9645 111.17 108.3344 108.9122 110.1466 107.2427 111.1412 110.5466 108.3953 109.3421 110.302 107.026 110.943 108.322 111.1545 110.138 108.8971 107.319 110.7379 109.3568 108.7807 110.6978 109.6414 107.5497 110.7862 108.7372 109.3694 109.4927 110.7113 107.6682 110.7147 109.3714 108.8849 110.7026 109.519 107.5752 110.8417 108.748 109.3547 109.4863 110.6777 107.6554 110.126 109.2949 110.6105 109.3116 110.4795 106.9505 110.1302 110.5782 109.2816 110.4841 109.3697 106.9296 113.3819 112.3375 106.9552 108.8405 108.6156 106.4004 113.7487 108.3974 112.4477 107.9508 108.4365 105.4413 116.9244 115.8893 127.1333 118.0495 116.0669 125.8457 130.5377 117.2745 112.1879 132.5618 111.9827 115.4351 117.9776 126.4138 115.6074 117.9027 109.9872 132.11 111.5363 111.4106 106.4541 111.0982 108.0378 108.073 122.0109 112.6125 125.3765 111.6461 111.1246 110.0262 108.0758 107.7781 108.0543 111.0905 111.6366 110.0338 108.07 108.0645 107.8121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="173">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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="173">60 60 6 6 6 15 15 15 5 5 5 15 15 15 5 5 5 6 6 6 8 8 8 16 16 16 7 7 7 16 16 16 7 7 7 8 8 8 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 3 3 47 47 48 48 4 4 49 49 50 50 15 15 20 20 15 15 19 19 16 16 22 22 16 16 19 19 17 17 52 52 20 20 20 24 24 24 20 20 23 23 1 1 18 18 21 21 21 26 26 26 53 53 53 21 21 21 25 25 25 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="173">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="173">22 22 5 5 5 5 5 5 6 6 6 6 6 6 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="173">18 24 9 27 28 9 27 28 10 29 30 10 29 30 17 47 48 17 47 48 11 31 32 11 31 32 12 33 34 12 33 34 18 49 50 18 49 50 13 35 36 13 35 36 13 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 14 41 42 14 41 42 14 41 42 10 43 44 10 43 44 10 43 44 9 43 44 9 43 44 9 43 44 12 45 46 12 45 46 12 45 46 11 45 46 11 45 46 11 45 46 19 20 19 20 19 20 19 22 19 22 19 22 18 51 18 51 21 52 21 52 17 51 17 51 1 24 1 24 23 24 23 24 25 26 53 25 26 53 2 22 2 22 2 21 2 21 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="173">179.475 -0.6445 -58.5355 -179.8 62.9105 173.09 51.8255 -65.464 58.4476 -62.9249 179.4808 -173.2602 65.3673 -52.227 -70.8292 53.0901 169.4749 161.2625 -74.8182 41.5665 58.7105 -62.9019 -179.9143 -173.9743 64.4134 -52.5991 -58.6899 -179.6913 62.6381 174.3263 53.3249 -64.3457 77.6086 -162.3127 -46.1444 -155.6101 -35.5314 80.6369 56.2024 178.4502 -64.3539 176.3284 -61.4238 55.7722 -66.0594 56.1883 173.3843 -56.1087 64.2659 -178.4136 66.5803 -173.045 -55.7245 -176.0679 -55.6933 61.6272 -56.1918 -178.4402 64.2656 66.121 -56.1273 -173.4216 -176.4444 61.3072 -55.987 56.3675 -64.0404 178.6567 176.2918 55.884 -61.419 -66.278 173.3142 56.0112 -54.1097 65.9875 -176.5166 -175.5708 -55.4735 62.0223 65.9333 -173.9695 -56.4736 54.065 -66.0222 176.5491 -65.8589 174.0539 56.6252 175.5838 55.4966 -61.9321 53.8317 176.2255 -66.3313 175.2988 -62.3074 55.1358 -66.2472 56.1465 173.5898 -53.9935 -176.4427 66.1163 65.9744 -56.4748 -173.9158 -175.5085 62.0423 -55.3987 142.9177 -39.5397 17.1123 -165.3452 -98.3387 79.2039 19.5155 -162.5903 -100.815 77.0792 145.4181 -36.6877 176.8596 -3.1736 -0.3671 179.5997 -177.8633 3.898 -0.6119 -178.8505 179.3709 -0.5972 1.7047 -178.2634 0.3482 -179.5003 178.0554 -1.7932 -179.399 0.1882 -1.2077 178.3796 -62.7655 62.0136 179.6113 117.6028 -117.6181 -0.0203 -179.5932 0.2887 0.0026 179.8845 0.6035 -179.288 -179.5389 0.5696 63.5714 -57.1721 -176.8057 -61.3821 177.8744 58.2408 -179.7644 59.4921 -60.1415 57.7636 -62.9424 177.3932 -177.2122 62.0817 -57.5827 -58.8512 -179.5573</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="173">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.33644"
                                 y3="2.917773"
                                 z3="-0.632672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.552583"
                                 y3="4.055397"
                                 z3="0.712518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.686768"
                                 y3="-1.556627"
                                 z3="0.451641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.379473"
                                 y3="-0.842147"
                                 z3="-0.551905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.654276"
                                 y3="-1.65773"
                                 z3="-1.045769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.433556"
                                 y3="-2.711799"
                                 z3="1.055035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.036479"
                                 y3="-0.405883"
                                 z3="0.726089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.381251"
                                 y3="-1.451153"
                                 z3="-1.49129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.08807"
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                                 id="a26"
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                           </atom>
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                           </atom>
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                                 id="a31"
                                 x3="-4.789017"
                                 y3="0.396444"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.246527"
                                 y3="0.01994"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.838808"
                                 y3="-1.770773"
                                 z3="-2.407051">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.164642"
                                 y3="-0.730022"
                                 z3="-1.809839">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.059621"
                                 y3="-1.738312"
                                 z3="-2.702131">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.574007"
                                 y3="-0.692016"
                                 z3="-1.366798">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.400124"
                                 y3="-1.806417"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.427187"
                                 y3="-3.576115"
                                 z3="0.975968">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.176058"
                                 y3="-1.284407"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.906229"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.265992"
                                 y3="-3.450612"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.772352"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.511863"
                                 y3="-3.781711"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.95401"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.125224"
                                 y3="-3.193399"
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                           </atom>
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                                 id="a46"
                                 x3="-6.564501"
                                 y3="-1.619397"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.671111"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.364202"
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                           </atom>
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                                 id="a49"
                                 x3="-2.347856"
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.389307"
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                           </atom>
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                           </atom>
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                                 id="a52"
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                           </atom>
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                           </atom>
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                                 id="a54"
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                           </atom>
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                                 id="a55"
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                                 id="a56"
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                           </atom>
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                                 id="a57"
                                 x3="2.923247"
                                 y3="3.530382"
                                 z3="-0.605667">
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                           </atom>
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                                 id="a58"
                                 x3="3.787359"
                                 y3="2.409756"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="3.945092"
                                 y3="4.151595"
                                 z3="0.695609">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-2.174612"
                                 y3="3.875829"
                                 z3="-0.314615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 34 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2221363 0.1235042 0.0895276</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4688 -8.5629 0.0942 1.1433 1.5123 -1.6981</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.7293 -57.2337 -99.0500 23.8849 -14.6672 -32.5058 5.8734 -9.7223 -41.3065 0.6787</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10128.6338 -5266.4357 -1444.8942 -161.4211 -260.7555 -165.2447 -481.2157 -264.0842 -408.7093 -2480.1934 -1943.6690 -1097.6399 -112.3282 -54.6433 -45.4273</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.303115"
                                 y3="3.298488"
                                 z3="-0.591997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.204738"
                                 y3="4.364891"
                                 z3="0.139518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.499013"
                                 y3="-1.594728"
                                 z3="0.485172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.58874"
                                 y3="-0.665472"
                                 z3="-0.461616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.725016"
                                 y3="-1.625646"
                                 z3="-0.983535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.178096"
                                 y3="-2.720912"
                                 z3="1.174292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.027743"
                                 y3="-0.78434"
                                 z3="0.95455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.633078"
                                 y3="-1.149683"
                                 z3="-1.40097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.229643"
                                 y3="-1.566199"
                                 z3="-1.311904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.697207"
                                 y3="-2.695126"
                                 z3="0.908423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.366956"
                                 y3="-2.245487"
                                 z3="1.310775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.989067"
                                 y3="-2.623128"
                                 z3="-1.11752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.988891"
                                 y3="-2.714755"
                                 z3="-0.609565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.439786"
                                 y3="-2.807682"
                                 z3="0.349951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.06705"
                                 y3="-1.485691"
                                 z3="0.83907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.122736"
                                 y3="0.700589"
                                 z3="-0.784415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.462918"
                                 y3="-0.106405"
                                 z3="0.521948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.707304"
                                 y3="1.009978"
                                 z3="-0.269197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.858115"
                                 y3="-0.08471"
                                 z3="0.050891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.299148"
                                 y3="1.017735"
                                 z3="0.794196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.096966"
                                 y3="2.398608"
                                 z3="0.679007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.358301"
                                 y3="2.367982"
                                 z3="-0.202496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.257244"
                                 y3="3.331423"
                                 z3="1.060319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.111983"
                                 y3="3.056605"
                                 z3="0.2213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.632191"
                                 y3="3.190754"
                                 z3="2.559877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.493657"
                                 y3="3.098827"
                                 z3="0.15098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.199729"
                                 y3="-0.764531"
                                 z3="-1.435034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.284942"
                                 y3="-2.555799"
                                 z3="-1.432088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.766482"
                                 y3="-3.709665"
                                 z3="0.83758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.979575"
                                 y3="-2.635403"
                                 z3="2.259732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.924619"
                                 y3="-0.13784"
                                 z3="1.144298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.215333"
                                 y3="-0.409745"
                                 z3="1.604305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.249365"
                                 y3="-1.042308"
                                 z3="-2.432952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.565098"
                                 y3="-0.529538"
                                 z3="-1.32493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.368123"
                                 y3="-1.618957"
                                 z3="-2.408782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.6308"
                                 y3="-0.591562"
                                 z3="-0.971095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.120784"
                                 y3="-1.774153"
                                 z3="1.354223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.172388"
                                 y3="-3.560269"
                                 z3="1.409615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.71619"
                                 y3="-2.296027"
                                 z3="2.359947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.445814"
                                 y3="-2.8561"
                                 z3="1.235077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.095902"
                                 y3="-3.248716"
                                 z3="-1.311132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.784774"
                                 y3="-2.948993"
                                 z3="-1.814762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.659212"
                                 y3="-3.68595"
                                 z3="-1.034201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.076376"
                                 y3="-2.633824"
                                 z3="-0.79582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.632484"
                                 y3="-3.875887"
                                 z3="0.564383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.395894"
                                 y3="-2.267931"
                                 z3="0.512006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.445923"
                                 y3="-2.274224"
                                 z3="0.345519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.989222"
                                 y3="-1.663829"
                                 z3="1.931908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.118163"
                                 y3="0.817349"
                                 z3="-1.886955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.815479"
                                 y3="1.487167"
                                 z3="-0.405591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.352401"
                                 y3="-1.055476"
                                 z3="-0.110312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.30004"
                                 y3="0.713464"
                                 z3="1.13592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.897965"
                                 y3="4.361974"
                                 z3="0.892953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.005768"
                                 y3="2.175868"
                                 z3="2.793707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.761247"
                                 y3="3.393412"
                                 z3="3.208801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.428865"
                                 y3="3.912126"
                                 z3="2.820317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.237921"
                                 y3="3.24777"
                                 z3="-0.91358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.898685"
                                 y3="2.075302"
                                 z3="0.266814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.296739"
                                 y3="3.812159"
                                 z3="0.413766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.800849"
                                 y3="4.192117"
                                 z3="-0.437989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a59" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 34 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2176855 0.1236581 0.0876031</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= 318 318 319 319 319 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 21021 LenP2D= 62852.</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= 1.38D-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= 318 318 318 318 318 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">-1116.60704642112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.69902896978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091982548656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.03758279048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.338553820696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.98901968083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048563109648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.12589792453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136878243706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14187923845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015981313912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14574909957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003869861128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14639953027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000650430695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14643242137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032891099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14643530928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002887917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14664066012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205350836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668272425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042064130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668142450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001299746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668294491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001520411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668296071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668296195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668296222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668296218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.14668296223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-1117.14668296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.112012677408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.437818340094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.789685931044e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345358 IEndB=      345358 NGot=   939524096 MDV=   939303291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303291 LenY=   939195266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.47926223e-01 -1.42958661e+00 -1.45099495e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010753740 0.019586325 -0.001881026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015500790 0.083389255 0.011207499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009694458 -0.016015559 0.002313961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008743749 0.009761303 -0.008904799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002940172 0.014067080 0.003348679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005162647 0.012608410 0.004027608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011272203 -0.005594617 0.002553713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011260873 -0.007460979 0.002699304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412953 0.003259806 -0.005121822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003783007 -0.002399507 0.005028304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192376 0.001406888 0.006107124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178700 -0.003945476 -0.005129821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005893115 -0.001131729 -0.002925879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003804251 -0.004315859 0.002675546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009498730 0.005147238 0.003614531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004536427 -0.005158061 -0.001466021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028979173 -0.001757107 0.015870088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002976240 -0.028580677 -0.004078009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033461152 -0.002260957 -0.016460475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010109282 -0.035300858 0.001276647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008032925 0.035167073 -0.002000748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004668116 0.023937938 0.002414972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005471674 0.011173218 0.000635050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008070203 -0.072005261 -0.009994719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115148 0.002535269 0.005256764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003105725 0.001534617 -0.003692803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001482885 -0.003944644 0.001735713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002129070 -0.005676383 0.001240883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003509909 -0.003262602 -0.003131873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266394 -0.000093807 -0.002552221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341039 0.002311380 -0.003745573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623069 -0.001021203 -0.002607322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000670018 0.001733453 0.001899800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003029948 0.004557729 0.000904271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094927 -0.000712776 -0.001734840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001109573 -0.000546277 0.001451327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001934 0.000357182 -0.000460999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123252 -0.002080809 0.000839054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935702 0.001582430 0.001109339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000625469 0.000519006 -0.001634672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880840 0.001722983 0.000367475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566790 0.000083847 -0.001705263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002246831 -0.001592503 0.000123744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053246 0.000099688 -0.000234193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000425165 -0.001155131 0.000506016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000688702 0.002338252 -0.001002638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644852 -0.000862358 -0.003097412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453752 -0.000902311 -0.003564846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984610 -0.002240010 0.003148341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002028896 -0.004367562 0.002634052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001469256 0.005559667 0.000920695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007516924 -0.000335487 -0.001784745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003137689 -0.013305764 -0.000127856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003607098 -0.006673133 -0.000088745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004781080 -0.000120812 0.003591961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004378146 0.005153774 0.001372137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001893643 0.001224940 -0.005953418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002918057 -0.006613739 0.000829151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004050431 0.005155879 0.002580156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006814972 -0.014540673 0.000798833</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083389255</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011286935</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16642562230</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16638690915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038713147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16638187921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005029940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16617260681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000209272400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619562118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023014370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16618272289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012898288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619631717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013594275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619717436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000857189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619717711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619717785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619717791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16619717786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-1117.16619718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111370748730e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.405645782231e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773767994138e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345358 IEndB=      345358 NGot=   939524096 MDV=   939303291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939303291 LenY=   939195266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.783179 -18.735202 -13.992997 -13.990665 -9.974200 -9.971683 -9.928619 -9.928275 -9.923729 -9.923354 -9.922360 -9.920418 -9.917923 -9.916278 -9.915702 -9.912672 -9.911419 -9.896760 -9.892939 -9.892759 -9.892326 -9.892004 -9.891680 -9.891507 -9.878261 -9.878244 -0.981609 -0.908876 -0.847008 -0.844493 -0.771807 -0.739011 -0.729021 -0.715295 -0.698380 -0.680412 -0.679430 -0.671448 -0.628443 -0.623673 -0.607659 -0.592468 -0.573750 -0.562490 -0.561243 -0.555705 -0.532739 -0.518917 -0.493397 -0.492077 -0.483503 -0.481913 -0.454734 -0.439922 -0.435609 -0.421630 -0.414796 -0.411435 -0.402749 -0.398655 -0.391278 -0.385381 -0.384453 -0.382427 -0.379470 -0.374832 -0.369844 -0.360034 -0.357459 -0.357240 -0.353370 -0.350076 -0.343967 -0.342930 -0.336835 -0.332601 -0.326570 -0.324512 -0.316665 -0.305130 -0.303560 -0.302826 -0.301149 -0.288302 -0.286159 -0.282995 -0.282387 -0.278470 -0.276170 -0.273848 -0.273168 -0.272560 -0.270518 -0.230853 -0.209828 -0.186107 -0.170557 -0.168034 -0.088650 -0.079264 0.051771 0.067917 0.073811 0.078555 0.085765 0.087322 0.092387 0.095208 0.096282 0.099193 0.101921 0.103737 0.107644 0.116850 0.118491 0.121024 0.125882 0.128178 0.131904 0.133349 0.140912 0.144421 0.147458 0.151552 0.153243 0.156159 0.157002 0.158926 0.163699 0.169471 0.172772 0.175360 0.178031 0.181626 0.184495 0.188033 0.191539 0.195015 0.195173 0.196653 0.197676 0.199469 0.201901 0.205187 0.205533 0.208166 0.210957 0.214169 0.216455 0.219175 0.221068 0.224166 0.229436 0.235979 0.236635 0.240176 0.244792 0.253226 0.256926 0.267801 0.275049 0.276120 0.282394 0.285735 0.289418 0.293432 0.297362 0.303177 0.303486 0.309414 0.313639 0.320889 0.323071 0.329549 0.333324 0.335682 0.341178 0.342539 0.344628 0.351975 0.355739 0.361832 0.367294 0.372341 0.378349 0.380293 0.384539 0.392590 0.397621 0.399516 0.405319 0.411083 0.421885 0.426814 0.430267 0.430895 0.438789 0.449333 0.455808 0.458121 0.461938 0.471011 0.476584 0.479729 0.484550 0.487597 0.489683 0.500935 0.508811 0.511331 0.518539 0.528486 0.531375 0.539313 0.549486 0.556122 0.565470 0.573763 0.583766 0.594702 0.601634 0.609875 0.632535 0.660988 0.684887 0.697376 0.702550 0.722287 0.733420 0.764262 0.770073 0.808397 0.814103 0.822088 0.835258 0.841587 0.844853 0.859426 0.865523 0.880368 0.886172 0.910064 0.919727 0.921071 0.932634 0.937563 0.938644 0.948909 0.964418 0.968465 0.975210 0.979536 0.992495 0.994587 1.002765 1.015259 1.023289 1.029395 1.035712 1.039862 1.061547 1.078081 1.090196 1.100704 1.103963 1.105597 1.108984 1.115660 1.123422 1.129675 1.134944 1.135254 1.141914 1.151170 1.153960 1.156323 1.166785 1.168095 1.177816 1.193060 1.198440 1.202059 1.213598 1.229276 1.252607 1.254665 1.263148 1.273168 1.281310 1.324751 1.369676 1.377234 1.402881 1.418985 1.441166 1.457050 1.494661 1.537675 1.576284 1.592490 1.710563 1.777029 22.331634 22.491343 22.494394 22.549239 22.574508 22.582927 22.584950 22.587039 22.597059 22.598206 22.634724 22.647515 22.651352 22.668779 22.669097 22.672117 22.674375 22.686723 22.695063 22.737081 22.789201 22.806421 31.547566 31.557954 41.535849 41.581192</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">29.116078 29.118158 22.048998 22.049029 15.953669 15.953954 15.953609 15.956699 15.954119 15.956705 15.954059 15.958403 15.958423 15.958207 15.958185 15.952312 15.951993 15.958074 15.958051 15.958179 15.958772 15.957577 15.957608 15.957638 15.956726 15.957476 2.419839 2.695850 1.689456 1.694040 1.532251 1.496843 1.414258 1.445102 1.607859 1.437358 1.436865 1.569605 1.605617 1.595777 1.347364 1.588361 1.590359 1.406534 1.412103 1.455323 1.561360 1.470607 1.225745 1.277338 1.442916 1.467624 1.438136 1.165608 1.124515 1.200904 1.115048 1.113816 1.118617 1.088643 1.134043 1.114200 1.180344 1.196305 1.068619 1.172954 1.257175 1.254626 1.506021 1.233740 1.298462 1.302630 1.462957 1.358458 1.239200 1.012077 1.460880 1.443862 1.526365 1.644663 1.131539 1.127975 1.419402 1.410318 1.334148 1.209529 1.255495 1.466697 1.295305 1.367059 1.417888 1.400444 1.377108 1.463492 2.380343 1.784103 1.667629 1.684977 1.602809 1.727453 1.564682 1.755416 1.638231 1.089550 1.214221 1.312212 1.288277 1.166504 1.182431 1.209472 1.249546 1.092766 1.224842 1.134533 1.160337 1.166513 1.037539 1.119157 1.223819 1.132806 1.312514 1.446531 1.328494 1.323407 1.211322 1.282047 1.260826 1.340057 1.558288 1.315423 1.364819 1.217258 1.439968 1.411911 1.311470 1.292138 1.224244 1.483124 1.331572 1.066319 1.179627 1.301719 1.297225 1.419892 1.258394 1.318481 1.291783 1.253138 1.375198 1.588772 1.294627 1.912364 1.476741 1.486272 1.420826 1.428316 1.616344 1.639709 1.472496 1.651526 1.953922 1.463110 1.287634 1.610720 1.453101 1.452342 1.396861 1.405347 1.707359 1.524710 1.649898 1.885537 1.568376 1.821480 1.753805 1.466446 1.511089 1.374680 1.629700 1.618353 2.036749 1.988293 1.738369 1.660920 1.657532 1.807124 1.918007 1.891337 1.654601 2.048373 1.877983 1.726748 2.215368 2.624303 2.391357 2.240401 1.961299 2.357111 2.397068 2.223799 2.189947 2.168281 2.283985 2.065806 2.238591 2.327531 2.478772 2.465454 1.874880 2.697147 2.157999 1.990727 2.079955 2.265044 2.282113 2.026240 1.983090 1.940359 2.114107 1.945985 1.773312 2.020815 3.169565 2.373183 2.134521 2.031065 2.312677 2.269100 1.960002 2.167489 2.241131 2.345836 2.540558 2.500562 2.563322 2.780526 2.646924 2.753770 2.626621 2.530109 2.677198 2.725180 2.919283 2.747406 2.951505 2.987189 2.950599 2.936896 2.937002 2.939213 2.822403 2.830223 2.884453 2.888155 2.855672 2.980312 2.800829 2.922835 2.759159 2.909800 2.721498 2.859628 2.754353 2.617352 2.662039 2.745189 2.733799 2.638642 2.649511 2.777335 2.766366 2.697373 2.701254 2.789520 2.690719 2.766071 2.787323 2.817502 2.850867 2.740326 2.771084 2.823397 2.886793 2.781969 2.609626 2.781084 2.898986 2.965002 2.778841 2.840026 2.858335 2.800406 2.859327 2.996307 2.957389 2.919390 2.971203 3.157095 3.972307 3.932011 5.148004 5.126987 57.414074 57.411070 57.411297 57.411267 57.412508 57.405269 57.411151 57.412077 57.397264 57.395497 57.396425 57.399519 57.402624 57.386960 57.387569 57.376618 57.370413 57.388915 57.383385 57.403866 57.395659 57.395222 80.072866 80.072291 105.847266 105.840552</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.111370748730D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12889S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T04:21:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <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="|"
                            dictRef="x:label"
                            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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="328">1.13228 0.85947 0.94431 0.89948 1.17260 1.04477 1.24352 0.41041 0.26038 0.48045 1.13240 0.85929 0.96259 0.85961 1.25088 1.08080 1.08471 0.42182 0.22182 0.39655 1.15955 0.83071 0.83924 0.79219 0.95240 1.10264 0.91277 0.14466 0.31241 0.05264 1.15954 0.83072 0.83849 0.79281 1.02923 1.03340 0.90650 0.23288 0.22479 0.05837 1.17434 0.81420 0.73079 0.63337 0.90594 0.94004 0.78148 0.10531 0.22232 0.04827 1.17435 0.81419 0.73176 0.62712 0.86986 0.84592 0.90814 0.06698 0.14876 0.17131 1.17434 0.81419 0.73083 0.63324 0.90874 0.89673 0.82181 0.16066 0.12753 0.08392 1.17435 0.81419 0.73171 0.62716 0.86989 0.88718 0.86645 0.14695 0.10697 0.13259 1.17427 0.81422 0.72378 0.62193 0.86152 0.89597 0.90896 0.07726 0.15443 0.17400 1.17428 0.81422 0.72357 0.62207 0.86964 0.92471 0.87131 0.11420 0.19138 0.09227 1.17427 0.81422 0.72367 0.62220 0.89394 0.88045 0.89211 0.13076 0.12130 0.15651 1.17428 0.81422 0.72368 0.62130 0.90600 0.87975 0.87965 0.14444 0.14613 0.10767 1.17428 0.81428 0.72440 0.60637 0.90866 0.88977 0.86610 0.19349 0.14421 0.07939 1.17428 0.81428 0.72443 0.60637 0.88578 0.90873 0.86973 0.14787 0.18566 0.08379 1.17432 0.81403 0.72676 0.72108 0.82082 0.89990 0.91727 0.10653 0.17238 0.21324 1.17429 0.81408 0.72509 0.71287 0.88368 0.87399 0.88748 0.14474 0.16174 0.14727 1.17434 0.81377 0.75136 0.40586 0.90588 0.89933 0.79967 -0.15961 -0.22575 0.12445 1.17432 0.81377 0.75144 0.40574 0.88283 0.92001 0.81044 -0.01011 -0.20224 0.15722 1.17436 0.81374 0.75086 0.59328 0.89741 0.94228 0.78616 0.08790 0.28884 0.19770 1.17435 0.81368 0.75144 0.58474 0.92877 0.93621 0.76088 0.24489 0.02800 0.21855 1.17439 0.81370 0.75282 0.44954 0.88392 0.93809 0.77118 -0.25911 -0.20218 0.18621 1.17444 0.81362 0.76986 0.43226 0.80874 0.91177 0.81787 0.13228 0.05506 0.16083 1.17427 0.81408 0.71823 0.61584 0.86915 0.91056 0.85527 0.05408 0.20971 0.01743 1.17442 0.81365 0.77993 0.36909 0.91000 0.85719 0.78052 0.17710 0.11162 0.17832 1.17424 0.81428 0.72833 0.68205 0.92095 0.92362 0.87324 0.24362 0.21388 0.14184 1.17424 0.81428 0.72764 0.68662 0.88542 0.92639 0.90637 0.17772 0.21985 0.20359 0.51383 0.25815 0.51439 0.29936 0.51461 0.30730 0.51537 0.27508 0.51383 0.29277 0.51464 0.26278 0.51566 0.27680 0.51435 0.30594 0.51482 0.28989 0.51167 0.28118 0.51177 0.28385 0.51508 0.29023 0.51487 0.28995 0.51220 0.28371 0.51211 0.28612 0.51517 0.29144 0.51455 0.29221 0.51616 0.26864 0.51640 0.27016 0.51439 0.29127 0.51475 0.27424 0.51109 0.27131 0.50992 0.27272 0.50607 0.22780 0.50567 0.22752 0.50532 0.24361 0.50337 0.22896 0.51671 0.27328 0.51440 0.25385 0.51506 0.26519 0.51486 0.25566 0.51576 0.26652 0.51501 0.26501 0.44652 0.16458</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O N N C C C C C C C C C C C C C C C C C C C C C C 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>
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                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="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="|"
                            dictRef="x:label"
                            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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="328">1.13234 0.85938 0.94992 0.90802 1.17337 1.04005 1.23026 0.39810 0.24237 0.48595 1.13252 0.85922 0.96278 0.89918 1.25462 1.02310 1.09070 0.45824 0.24440 0.42861 1.15940 0.83088 0.82851 0.76138 0.95250 1.11900 0.94014 0.13119 0.31317 0.06447 1.15939 0.83088 0.82702 0.76687 1.09150 1.01450 0.90673 0.28202 0.20168 0.03454 1.17434 0.81420 0.73088 0.63301 0.90172 0.93948 0.78732 0.09729 0.21766 0.06249 1.17435 0.81420 0.73166 0.62812 0.87549 0.84445 0.90463 0.06828 0.14267 0.17304 1.17434 0.81420 0.73057 0.63481 0.92589 0.90015 0.80148 0.19432 0.11559 0.07889 1.17435 0.81420 0.73189 0.62786 0.86107 0.88745 0.87520 0.15429 0.08866 0.14449 1.17429 0.81423 0.72405 0.62487 0.85548 0.89394 0.91064 0.06644 0.15646 0.17694 1.17429 0.81422 0.72364 0.62507 0.86106 0.92472 0.87338 0.09376 0.19251 0.10960 1.17429 0.81423 0.72396 0.62318 0.89580 0.86374 0.89974 0.14954 0.09064 0.16394 1.17429 0.81422 0.72370 0.62450 0.91740 0.86597 0.87572 0.17189 0.11056 0.11339 1.17430 0.81428 0.72398 0.61448 0.90806 0.88637 0.85925 0.19960 0.14253 0.07586 1.17430 0.81428 0.72396 0.61468 0.88440 0.91376 0.85528 0.14705 0.20710 0.06352 1.17431 0.81406 0.72700 0.70639 0.81413 0.89332 0.93506 0.09207 0.15788 0.22913 1.17428 0.81411 0.72746 0.68743 0.88223 0.83294 0.93488 0.12768 0.08165 0.20557 1.17439 0.81380 0.75163 0.42882 0.90562 0.89858 0.77562 -0.21899 -0.20730 0.14861 1.17437 0.81378 0.75258 0.42182 0.89379 0.91007 0.78485 -0.06163 -0.19096 0.20926 1.17437 0.81376 0.74921 0.62836 0.90896 0.94970 0.75531 0.08281 0.28935 0.21791 1.17437 0.81370 0.75099 0.60209 0.93604 0.92586 0.75206 0.24949 0.04575 0.22319 1.17444 0.81376 0.75387 0.46351 0.88321 0.92237 0.75825 -0.21263 -0.23741 0.17335 1.17447 0.81367 0.76954 0.45309 0.83789 0.89315 0.78736 0.12759 0.02467 0.18246 1.17429 0.81407 0.71896 0.62435 0.85245 0.92749 0.84880 0.04858 0.21345 0.02316 1.17448 0.81369 0.77371 0.41428 0.91012 0.83980 0.76822 0.17051 0.07069 0.20351 1.17428 0.81431 0.72668 0.69464 0.91671 0.91828 0.86208 0.24338 0.21476 0.14011 1.17428 0.81431 0.72643 0.69654 0.87565 0.91755 0.90378 0.17537 0.21233 0.21052 0.51670 0.25581 0.51051 0.30978 0.51078 0.31945 0.51716 0.27285 0.51055 0.30208 0.51776 0.25490 0.51717 0.27092 0.51088 0.31714 0.51364 0.29078 0.51194 0.28367 0.51222 0.28452 0.51377 0.29302 0.51367 0.29098 0.51237 0.28696 0.51236 0.28665 0.51374 0.29292 0.51295 0.29727 0.51546 0.26821 0.51553 0.26999 0.51290 0.29552 0.51281 0.28087 0.51231 0.26592 0.51030 0.25384 0.50774 0.25090 0.50603 0.21265 0.50870 0.23730 0.51102 0.20990 0.51209 0.27823 0.51090 0.25936 0.51085 0.27357 0.51090 0.25952 0.51171 0.27764 0.51082 0.27362 0.43929 0.17775</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.419765 -0.353362 -0.100630 -0.115120 -0.358412 -0.356886 -0.370250 -0.359468 -0.397328 -0.392248 -0.399061 -0.391648 -0.398718 -0.398335 -0.543347 -0.468222 0.529211 0.292072 -0.569739 -0.473534 0.507280 -0.063866 -0.245601 -0.139032 -0.705224 -0.706748 0.227489 0.179712 0.169766 0.209996 0.187364 0.227343 0.211918 0.171975 0.195578 0.204387 0.203257 0.193213 0.195345 0.200674 0.200991 0.193336 0.189773 0.216328 0.214481 0.191578 0.206323 0.221768 0.235861 0.241368 0.281323 0.254002 0.279088 0.209679 0.229740 0.215580 0.229573 0.210652 0.215556 0.382964</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.67754264e-01 -1.98949465e+00 1.36682222e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4264 -5.0568 0.3474</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0866</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.9037 -172.2641 -156.2764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1983 0.9154 -0.1046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.2444 -14.1160 1.8717 3.1983 0.9154 -0.1046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.6074 -116.2714 -89.8236 27.1615 -29.5564 -29.4879 4.1477 -12.0620 -24.0823 -0.0973</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10145.3197 -5842.2524 -1207.6392 -225.5649 -315.1887 -273.6656 -219.0512 -330.8703 -215.6534 -2576.2681 -1911.1703 -1107.9983 -43.7288 -90.0007 -94.7945</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1117.1661972</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.214E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.051E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.1033894,-10.4949201,1.3915307,2.3778221,0.6806004,-0.0777535</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H34N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1677543 -1.9894946 0.1366822</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.30311476"
                        y3="3.29848788"
                        z3="-0.59199718">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013665 -0.000085393 0.000002600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029856 -0.000112696 0.000017801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024474 -0.000002115 -0.000007642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025965 0.000046544 -0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011312 0.000021164 0.000005253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002857 0.000006878 0.000008266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018587 -0.000010803 -0.000005400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015034 -0.000019713 0.000011162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022159 -0.000009290 0.000009896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002130 -0.000007176 0.000006308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020643 -0.000001163 -0.000022686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006666 -0.000000969 0.000020215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003986 0.000022496 0.000007798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032987 0.000001300 -0.000006175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052358 -0.000006549 0.000019914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023559 -0.000059208 0.000001053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000133870 -0.000031313 -0.000045619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000015471 -0.000010131 0.000014933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000112654 -0.000003717 0.000040986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000053445 0.000058293 0.000029737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000048740 -0.000042092 -0.000008335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000168348 -0.000004274 -0.000081622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000049593 0.000044896 -0.000058236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000078836 0.000123208 0.000033733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000026769 0.000006513 -0.000006763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000039657 0.000004620 0.000035024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003837 -0.000000672 0.000012457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000965 -0.000009078 0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004124 -0.000007355 -0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003748 0.000002160 -0.000001166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005547 0.000011557 -0.000010134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007016 -0.000004940 -0.000006908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002847 -0.000009631 0.000003155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002462 0.000015094 -0.000005777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002555 -0.000002109 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005492 0.000000514 0.000005372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003958 0.000004256 0.000006080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004445 -0.000000059 0.000005658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003069 -0.000000595 -0.000000305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000012327 0.000003030 0.000007021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000003370 0.000001310 -0.000009447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000003983 -0.000001801 -0.000006029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001782 -0.000008718 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000002070 -0.000002280 0.000001359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000003603 -0.000003313 0.000001582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000009766 0.000007500 -0.000006216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000005360 -0.000001083 -0.000008446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000003963 0.000018429 -0.000004069</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a60"
                        x3="-1.80084949"
                        y3="4.19211748"
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191065</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Oct-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(C22H34N2O2)]</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="-2.30312"
                        y3="3.29849"
                        z3="-0.5920"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.20474"
                        y3="4.36489"
                        z3="0.13952"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.49901"
                        y3="-1.59473"
                        z3="0.48517"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.58874"
                        y3="-0.66547"
                        z3="-0.46162"/>
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                        id="a5"
                        x3="2.72502"
                        y3="-1.62565"
                        z3="-0.98354"/>
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                        x3="3.1781"
                        y3="-2.72091"
                        z3="1.17429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.02774"
                        y3="-0.78434"
                        z3="0.95455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.63308"
                        y3="-1.14968"
                        z3="-1.40097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.22964"
                        y3="-1.5662"
                        z3="-1.3119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.69721"
                        y3="-2.69513"
                        z3="0.90842"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.36696"
                        y3="-2.24549"
                        z3="1.31078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.98907"
                        y3="-2.62313"
                        z3="-1.11752"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.98889"
                        y3="-2.71476"
                        z3="-0.60957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.43979"
                        y3="-2.80768"
                        z3="0.34995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.06705"
                        y3="-1.48569"
                        z3="0.83907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12274"
                        y3="0.70059"
                        z3="-0.78442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.46292"
                        y3="-0.10641"
                        z3="0.52195"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.7073"
                        y3="1.00998"
                        z3="-0.2692"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.85812"
                        y3="-0.08471"
                        z3="0.05089"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.29915"
                        y3="1.01774"
                        z3="0.7942"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.09697"
                        y3="2.39861"
                        z3="0.67901"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.3583"
                        y3="2.36798"
                        z3="-0.2025"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.25724"
                        y3="3.33142"
                        z3="1.06032"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.11198"
                        y3="3.05661"
                        z3="0.2213"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.63219"
                        y3="3.19075"
                        z3="2.55988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.49366"
                        y3="3.09883"
                        z3="0.15098"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.19973"
                        y3="-0.76453"
                        z3="-1.43503"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28494"
                        y3="-2.5558"
                        z3="-1.43209"/>
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                        id="a29"
                        x3="2.76648"
                        y3="-3.70967"
                        z3="0.83758"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.97958"
                        y3="-2.6354"
                        z3="2.25973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.92462"
                        y3="-0.13784"
                        z3="1.1443"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.21533"
                        y3="-0.40975"
                        z3="1.60431"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.24937"
                        y3="-1.04231"
                        z3="-2.43295"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5651"
                        y3="-0.52954"
                        z3="-1.32493"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.36812"
                        y3="-1.61896"
                        z3="-2.40878"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.6308"
                        y3="-0.59156"
                        z3="-0.9711"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.12078"
                        y3="-1.77415"
                        z3="1.35422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.17239"
                        y3="-3.56027"
                        z3="1.40962"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.71619"
                        y3="-2.29603"
                        z3="2.35995"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.44581"
                        y3="-2.8561"
                        z3="1.23508"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.0959"
                        y3="-3.24872"
                        z3="-1.31113"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.78477"
                        y3="-2.94899"
                        z3="-1.81476"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.65921"
                        y3="-3.68595"
                        z3="-1.0342"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.07638"
                        y3="-2.63382"
                        z3="-0.79582"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.63248"
                        y3="-3.87589"
                        z3="0.56438"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.39589"
                        y3="-2.26793"
                        z3="0.51201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.44592"
                        y3="-2.27422"
                        z3="0.34552"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.98922"
                        y3="-1.66383"
                        z3="1.93191"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.11816"
                        y3="0.81735"
                        z3="-1.88696"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.81548"
                        y3="1.48717"
                        z3="-0.40559"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.3524"
                        y3="-1.05548"
                        z3="-0.11031"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.30004"
                        y3="0.71346"
                        z3="1.13592"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.89797"
                        y3="4.36197"
                        z3="0.89295"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.00577"
                        y3="2.17587"
                        z3="2.79371"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.76125"
                        y3="3.39341"
                        z3="3.2088"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.42887"
                        y3="3.91213"
                        z3="2.82032"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.23792"
                        y3="3.24777"
                        z3="-0.91358"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.89869"
                        y3="2.0753"
                        z3="0.26681"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.29674"
                        y3="3.81216"
                        z3="0.41377"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-1.80085"
                        y3="4.19212"
                        z3="-0.43799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C 22 H 34 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</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/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/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-14559.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=000191065-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191065</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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">0.000336 0.000080 0.071022 0.022341</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">-1.558163e-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">2403.3408421158</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">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">C22H34N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.920565"
                                 y3="3.414437"
                                 z3="-0.857491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.334739"
                                 y3="4.273768"
                                 z3="-0.356822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.369407"
                                 y3="-1.925093"
                                 z3="0.260472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.630037"
                                 y3="-0.351964"
                                 z3="-0.33333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.47617"
                                 y3="-2.083239"
                                 z3="-1.213544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.968747"
                                 y3="-3.073463"
                                 z3="0.985985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.968722"
                                 y3="-0.320704"
                                 z3="1.114667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.791755"
                                 y3="-0.773065"
                                 z3="-1.158297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.947983"
                                 y3="-2.224259"
                                 z3="-1.648447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.455958"
                                 y3="-3.245243"
                                 z3="0.614846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.441584"
                                 y3="-1.703738"
                                 z3="1.605106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.288251"
                                 y3="-2.171303"
                                 z3="-0.738137">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.625244"
                                 y3="-3.403333"
                                 z3="-0.913585">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.641963"
                                 y3="-2.200211"
                                 z3="0.766765">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.990508"
                                 y3="-1.623976"
                                 z3="0.702758">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.039682"
                                 y3="0.924224"
                                 z3="-0.791924">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                                 y3="-0.208156"
                                 z3="0.32255">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.562833"
                                 y3="1.099264"
                                 z3="-0.400905">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.819991"
                                 y3="-0.063302"
                                 z3="-0.056598">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.498615"
                                 y3="0.825603"
                                 z3="0.448958">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.444772"
                                 y3="2.209485"
                                 z3="0.241772">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.059152"
                                 y3="2.408014"
                                 z3="-0.463404">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.728637"
                                 y3="3.023002"
                                 z3="0.469086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.28576"
                                 y3="2.972397"
                                 z3="-0.180922">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.200277"
                                 y3="2.942447"
                                 z3="1.945606">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.856937"
                                 y3="2.584381"
                                 z3="-0.502647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.017749"
                                 y3="-1.199268"
                                 z3="-1.692859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.90086"
                                 y3="-2.983631"
                                 z3="-1.557585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.423692"
                                 y3="-4.027579"
                                 z3="0.755746">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.865695"
                                 y3="-2.8908"
                                 z3="2.072685">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.769779"
                                 y3="0.438503"
                                 z3="1.31533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.0715"
                                 y3="-0.000746"
                                 z3="1.676034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.479408"
                                 y3="-0.782805"
                                 z3="-2.219474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.639391"
                                 y3="-0.043634"
                                 z3="-1.066276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.994357"
                                 y3="-2.368186"
                                 z3="-2.744912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.481408"
                                 y3="-1.282613"
                                 z3="-1.412322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.01368"
                                 y3="-2.352191"
                                 z3="0.957994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.868134"
                                 y3="-4.123885"
                                 z3="1.147352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.712051"
                                 y3="-1.640578"
                                 z3="2.676619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.603626"
                                 y3="-2.422421"
                                 z3="1.513439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.488817"
                                 y3="-2.909622"
                                 z3="-0.944001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.167119"
                                 y3="-2.448218"
                                 z3="-1.351648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.156528"
                                 y3="-4.355753"
                                 z3="-1.238279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.697236"
                                 y3="-3.464138"
                                 z3="-1.180042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.936445"
                                 y3="-3.220987"
                                 z3="1.075753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.51585"
                                 y3="-1.541675"
                                 z3="0.952204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.248293"
                                 y3="-2.365821"
                                 z3="0.315512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.977928"
                                 y3="-1.716214"
                                 z3="1.808841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.107328"
                                 y3="0.963626"
                                 z3="-1.897872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.608128"
                                 y3="1.811124"
                                 z3="-0.428078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.43134"
                                 y3="-0.9778"
                                 z3="-0.107961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.482341"
                                 y3="0.429668"
                                 z3="0.743338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.475717"
                                 y3="4.074772"
                                 z3="0.247863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.474266"
                                 y3="1.909076"
                                 z3="2.230743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.410504"
                                 y3="3.290444"
                                 z3="2.635441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.090802"
                                 y3="3.581055"
                                 z3="2.094074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.537981"
                                 y3="2.688958"
                                 z3="-1.55536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.15198"
                                 y3="1.53064"
                                 z3="-0.336375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.753086"
                                 y3="3.21443"
                                 z3="-0.351667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-1.310547"
                                 y3="4.251084"
                                 z3="-0.807883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a60" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a12 a42" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a13 a44" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a50" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a52" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a25 a54" order="S"/>
                           <bond atomRefs2="a25 a56" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                           <bond atomRefs2="a26 a58" order="S"/>
                           <bond atomRefs2="a26 a59" order="S"/>
                           <bond atomRefs2="a26 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 34 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.24759999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2176855 0.1236581 0.0876031</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= 21021 LenP2D= 62852.</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= 1.38D-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= 318 318 318 318 318 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">-1116.64448263043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.81997942019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175496789757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.94801416968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128034749495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1113.14548710787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.802527061809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.84618203294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.700694925064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.13993266701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293750634075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.13770139278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002231274228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16439528681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026693894030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16583084315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001435556333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16601744097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186597824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16604197375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024532776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16611359611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071622361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614169099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028094883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16612255991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019131084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614249863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019938716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614384182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001343195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614385087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614385152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614385162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1117.16614385167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1117.16614385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111371061439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.405646074034e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773768026627e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      345910 IEndB=      345910 NGot=   939524096 MDV=   939302739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939302739 LenY=   939194714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523164 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 970000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 8.13D+02 2.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 5.53D+02 5.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.21D+00 8.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 6.42D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 4.57D-08 2.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 4.36D-12 2.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.60D-15 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 836 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 272.61 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">321.626 5.283 298.132 17.088 -10.986 198.069</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">530.245 -4.040 637.763 56.823 -47.521 335.809</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">PT10787.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-23T05:07:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.78319 -18.73521 -13.99297 -13.99066 -9.97422 -9.97169 -9.92863 -9.92827 -9.92372 -9.92336 -9.92238 -9.92041 -9.91792 -9.91627 -9.91570 -9.91266 -9.91143 -9.89676 -9.89293 -9.89275 -9.89232 -9.89200 -9.89168 -9.89150 -9.87826 -9.87825 -0.98162 -0.90888 -0.84700 -0.84449 -0.77181 -0.73902 -0.72902 -0.71529 -0.69838 -0.68041 -0.67943 -0.67145 -0.62845 -0.62367 -0.60766 -0.59247 -0.57375 -0.56248 -0.56124 -0.55570 -0.53274 -0.51892 -0.49339 -0.49208 -0.48351 -0.48192 -0.45474 -0.43991 -0.43560 -0.42163 -0.41480 -0.41143 -0.40275 -0.39865 -0.39128 -0.38538 -0.38445 -0.38243 -0.37947 -0.37483 -0.36984 -0.36003 -0.35746 -0.35724 -0.35337 -0.35007 -0.34397 -0.34293 -0.33684 -0.33260 -0.32657 -0.32451 -0.31666 -0.30513 -0.30356 -0.30282 -0.30115 -0.28830 -0.28616 -0.28299 -0.28239 -0.27847 -0.27617 -0.27385 -0.27317 -0.27256 -0.27052 -0.23086 -0.20983 -0.18612 -0.17054 -0.16804</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.08865 -0.07927 0.05178 0.06792 0.07382 0.07857 0.08577 0.08733 0.09239 0.09522 0.09629 0.09920 0.10192 0.10375 0.10766 0.11686 0.11850 0.12104 0.12589 0.12819 0.13191 0.13336 0.14092 0.14443 0.14746 0.15156 0.15324 0.15617 0.15701 0.15893 0.16370 0.16947 0.17278 0.17535 0.17803 0.18162 0.18450 0.18804 0.19153 0.19502 0.19517 0.19665 0.19770 0.19949 0.20191 0.20519 0.20554 0.20817 0.21096 0.21418 0.21646 0.21917 0.22107 0.22416 0.22944 0.23599 0.23664 0.24018 0.24479 0.25323 0.25694 0.26779 0.27505 0.27611 0.28241 0.28574 0.28938 0.29343 0.29737 0.30317 0.30349 0.30942 0.31364 0.32090 0.32308 0.32959 0.33333 0.33568 0.34121 0.34255 0.34464 0.35199 0.35576 0.36184 0.36733 0.37237 0.37838 0.38030 0.38456 0.39260 0.39764 0.39952 0.40532 0.41109 0.42189 0.42683 0.43028 0.43089 0.43879 0.44936 0.45582 0.45812 0.46192 0.47100 0.47659 0.47973 0.48457 0.48762 0.48969 0.50093 0.50880 0.51133 0.51855 0.52850 0.53139 0.53931 0.54949 0.55612 0.56546 0.57377 0.58378 0.59472 0.60161 0.60986 0.63252 0.66103 0.68489 0.69739 0.70251 0.72231 0.73344 0.76427 0.77008 0.80838 0.81414 0.82208 0.83528 0.84163 0.84486 0.85942 0.86560 0.88038 0.88616 0.91004 0.91972 0.92108 0.93263 0.93756 0.93865 0.94890 0.96441 0.96847 0.97522 0.97954 0.99251 0.99461 1.00277 1.01528 1.02329 1.02940 1.03571 1.03987 1.06155 1.07809 1.09021 1.10071 1.10396 1.10561 1.10900 1.11566 1.12342 1.12967 1.13495 1.13525 1.14192 1.15117 1.15396 1.15633 1.16679 1.16810 1.17781 1.19306 1.19844 1.20207 1.21361 1.22929 1.25261 1.25470 1.26315 1.27316 1.28130 1.32476 1.36968 1.37723 1.40290 1.41896 1.44120 1.45707 1.49468 1.53770 1.57630 1.59248 1.71057 1.77701 22.33163 22.49135 22.49440 22.54923 22.57451 22.58293 22.58495 22.58705 22.59707 22.59821 22.63472 22.64752 22.65135 22.66879 22.66910 22.67212 22.67438 22.68672 22.69506 22.73708 22.78920 22.80642 31.54760 31.55796 41.53584 41.58118</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 N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.419773 -0.353383 -0.100691 -0.115143 -0.358378 -0.356414 -0.370208 -0.359391 -0.397358 -0.392446 -0.398988 -0.391597 -0.398518 -0.398479 -0.543419 -0.468129 0.529185 0.291924 -0.569460 -0.473366 0.506859 -0.063847 -0.245480 -0.138900 -0.705154 -0.706779 0.227458 0.179643 0.169675 0.209927 0.187305 0.227299 0.211887 0.171984 0.195586 0.204374 0.203237 0.193203 0.195330 0.200660 0.200978 0.193321 0.189710 0.216308 0.214505 0.191622 0.206335 0.221792 0.235826 0.241403 0.281158 0.254032 0.279065 0.209665 0.229724 0.215554 0.229577 0.210657 0.215566 0.382970</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 N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.036803 -0.353383 -0.100691 -0.115143 0.048722 0.023188 0.044395 0.024480 0.002602 0.003994 -0.002998 0.002702 0.007499 0.007648 -0.115292 0.009101 0.529185 0.291924 -0.288302 -0.219334 0.506859 -0.063847 0.033585 -0.138900 -0.050210 -0.050980</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.70927278e-02 -1.98106450e+00 2.77751790e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  </module>
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                  <module cmlx:templateRef="l716.forcematrix">
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                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a42"
                        x3="-5.784774"
                        y3="-2.948993"
                        z3="-1.814762"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.659212"
                        y3="-3.68595"
                        z3="-1.034201"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.076376"
                        y3="-2.633824"
                        z3="-0.79582"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.632484"
                        y3="-3.875887"
                        z3="0.564383"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.395894"
                        y3="-2.267931"
                        z3="0.512006"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.445923"
                        y3="-2.274224"
                        z3="0.345519"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.989222"
                        y3="-1.663829"
                        z3="1.931908"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.118163"
                        y3="0.817349"
                        z3="-1.886955"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.815479"
                        y3="1.487167"
                        z3="-0.405591"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.352401"
                        y3="-1.055476"
                        z3="-0.110312"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.30004"
                        y3="0.713464"
                        z3="1.13592"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.897965"
                        y3="4.361974"
                        z3="0.892953"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.005768"
                        y3="2.175868"
                        z3="2.793707"/>
                  <atom elementType="H"
                        id="a55"
                        x3="1.761247"
                        y3="3.393412"
                        z3="3.208801"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.428865"
                        y3="3.912126"
                        z3="2.820317"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.237921"
                        y3="3.24777"
                        z3="-0.91358"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.898685"
                        y3="2.075302"
                        z3="0.266814"/>
                  <atom elementType="H"
                        id="a59"
                        x3="4.296739"
                        y3="3.812159"
                        z3="0.413766"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-1.800849"
                        y3="4.192117"
                        z3="-0.437989"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a60" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a44" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a25 a54" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.24759999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H34N2O2/c1-17(2)20-14-18(15-23-9-5-3-6-10-23)13-19(21(25)22(20)26)16-24-11-7-4-8-12-24/h13-14,17,25H,3-12,15-16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,13,14,9,10,11,12,5,6,7,8,19,20,15,16,23,17,18,21,22,24,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:13.3,14.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:60OO1NNCCCCCCCCCCCCC3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s3;s4;s15;s16;s17s18;s17;s20;s1s18;s21;s2s21s22;s23;s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
