<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.30518"
                        y3="1.70576"
                        z3="1.86618"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49339"
                        y3="2.18276"
                        z3="0.95828"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.63239"
                        y3="-0.74213"
                        z3="0.83975"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.20111"
                        y3="-0.01213"
                        z3="0.26824"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.06071"
                        y3="1.23582"
                        z3="-1.40059"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.32048"
                        y3="2.0681"
                        z3="-0.49013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.20975"
                        y3="-0.22661"
                        z3="0.39092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21933"
                        y3="1.24956"
                        z3="0.63177"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.23195"
                        y3="-0.1400"
                        z3="-0.77241"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.09206"
                        y3="-0.98186"
                        z3="0.03774"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.63143"
                        y3="-0.3931"
                        z3="0.12527"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7759"
                        y3="1.26018"
                        z3="0.6362"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.00518"
                        y3="-1.50104"
                        z3="1.13167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.93484"
                        y3="-0.83261"
                        z3="-1.32224"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66112"
                        y3="-0.26045"
                        z3="-0.29233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.49062"
                        y3="-1.85726"
                        z3="0.98759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.42083"
                        y3="-1.19018"
                        z3="-1.45791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.83035"
                        y3="-2.27368"
                        z3="-0.45042"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.29555"
                        y3="1.1580"
                        z3="-2.68589"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.53546"
                        y3="-1.13562"
                        z3="-0.96443"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.13642"
                        y3="0.49323"
                        z3="0.78865"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.8567"
                        y3="-1.27244"
                        z3="-0.55654"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.46122"
                        y3="0.37544"
                        z3="1.21897"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.30811"
                        y3="-0.50806"
                        z3="0.5397"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.21978"
                        y3="0.00347"
                        z3="1.93296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.67379"
                        y3="-0.65039"
                        z3="1.30893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.02849"
                        y3="-0.93946"
                        z3="-1.52698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.22598"
                        y3="-1.87549"
                        z3="0.68302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.10148"
                        y3="-1.32944"
                        z3="-1.01678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.23046"
                        y3="0.53369"
                        z3="0.36114"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.97236"
                        y3="2.79149"
                        z3="-0.12988"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.38571"
                        y3="-2.40205"
                        z3="0.9694"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7918"
                        y3="-1.16195"
                        z3="2.16318"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.67149"
                        y3="-0.02048"
                        z3="-2.02613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.31312"
                        y3="-1.7015"
                        z3="-1.60496"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.74835"
                        y3="-2.67358"
                        z3="1.68838"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.11537"
                        y3="-0.9925"
                        z3="1.28613"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.04076"
                        y3="-0.28428"
                        z3="-1.3085"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.62983"
                        y3="-1.53379"
                        z3="-2.48845"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.91427"
                        y3="-2.47694"
                        z3="-0.53678"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.32048"
                        y3="-3.22502"
                        z3="-0.69527"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.25031"
                        y3="2.43928"
                        z3="2.23661"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.91548"
                        y3="0.62752"
                        z3="-3.42389"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.69115"
                        y3="0.67939"
                        z3="-2.61228"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.13554"
                        y3="2.18515"
                        z3="-3.06158"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.17953"
                        y3="-1.71313"
                        z3="-1.81757"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.46654"
                        y3="1.18357"
                        z3="1.31191"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.54624"
                        y3="-1.94395"
                        z3="-1.0618"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.80947"
                        y3="0.96629"
                        z3="2.05894"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.19339"
                        y3="1.07589"
                        z3="1.71932"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.71521"
                        y3="-0.2387"
                        z3="2.87251"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.25132"
                        y3="-0.37222"
                        z3="1.93181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
               </bondArray>
               <formula concise="C19H27N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</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/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/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-12076.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=000289937.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">000289937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 42 12 24 25 10 11 12 6 9 19 8 31 8 9 10 26 12 15 27 28 29 13 14 30 16 32 33 17 34 35 20 21 18 36 37 18 38 39 40 41 43 44 45 22 46 23 47 24 48 24 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4167 0.9919 1.2123 1.3779 1.4478 1.4911 1.4871 1.391 1.4386 1.5221 1.4978 1.49 1.0383 1.556 1.551 1.5459 1.1125 1.5566 1.5125 1.118 1.1104 1.1104 1.5427 1.5429 1.1285 1.5343 1.1054 1.1066 1.5344 1.1065 1.1052 1.4079 1.4009 1.5352 1.1063 1.1078 1.5352 1.1078 1.1062 1.1062 1.1068 1.1002 1.0991 1.1054 1.3895 1.09 1.3979 1.095 1.4106 1.0871 1.3997 1.0844 1.0938 1.0936 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 24 10 10 11 6 6 9 5 5 8 8 8 8 9 9 10 1 1 1 6 6 7 5 5 5 7 7 15 4 4 4 7 7 28 4 4 4 13 13 14 2 2 4 11 11 11 16 16 32 11 11 11 17 17 34 9 9 20 13 13 13 18 18 36 14 14 14 18 18 38 16 16 16 17 17 40 5 5 5 43 43 44 15 15 22 15 15 23 20 20 24 21 21 24 3 3 22 3 3 3 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">42 25 11 12 12 9 19 19 8 31 31 9 10 26 10 26 26 6 7 12 7 12 12 7 15 27 15 27 27 7 28 29 28 29 29 13 14 30 14 30 30 4 8 8 16 32 33 32 33 33 17 34 35 34 35 35 20 21 21 18 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 43 44 45 44 45 45 22 46 46 23 47 47 24 48 48 24 49 49 22 23 23 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">110.8671 117.8322 122.2697 114.1023 123.6255 108.6404 108.0762 111.3859 110.1895 107.4337 110.4236 104.1734 105.4639 110.4059 114.2617 111.4249 110.7119 110.1845 109.7719 111.4417 107.7412 111.1412 106.4189 106.6107 108.0164 110.3249 112.3481 110.2647 109.2232 105.8599 110.1122 110.1247 111.2223 112.1506 107.3954 110.7496 110.6289 106.2649 111.0883 108.9573 109.0058 125.8336 126.7104 107.3779 109.8777 110.7225 109.9562 109.8483 110.2041 106.1738 109.8634 109.934 110.691 110.1989 109.8133 106.285 119.0003 121.5129 119.4788 111.419 109.7167 109.8429 109.978 109.8386 105.8966 111.3947 109.8429 109.738 109.837 109.9837 105.897 111.3626 109.8658 109.782 109.8674 109.7904 106.0328 108.2295 115.0712 108.5011 109.9271 107.5563 107.3043 120.7699 120.0143 119.2155 120.9135 120.0229 119.0631 118.6241 121.8391 119.5355 118.503 119.7942 121.7022 112.6279 125.6664 121.7053 110.3435 110.3337 101.7823 111.9486 110.9772 111.017</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="163">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">42 42 42 25 25 24 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 9 9 19 19 6 6 6 19 19 19 6 6 6 9 9 9 5 5 5 31 31 31 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 1 1 6 6 7 7 5 5 7 7 27 27 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 9 9 21 21 9 9 20 20 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 46 46 15 15 47 47 20 20 48 48 21 21 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">8 8 8 24 24 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 19 19 19 19 19 19 8 8 8 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">6 7 12 22 23 50 51 52 7 28 29 7 28 29 13 14 30 13 14 30 2 8 2 8 8 31 8 31 7 15 27 7 15 27 43 44 45 43 44 45 1 7 12 1 7 12 1 6 12 1 6 12 1 6 12 5 15 27 5 15 27 5 15 27 4 28 29 4 28 29 4 28 29 2 4 2 4 2 4 20 21 20 21 20 21 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 18 38 39 18 38 39 18 38 39 22 46 22 46 23 47 23 47 17 40 41 17 40 41 17 40 41 16 40 41 16 40 41 16 40 41 24 48 24 48 24 49 24 49 3 23 3 23 3 22 3 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">-87.0543 154.4467 36.8092 -178.8839 1.34 61.5824 -62.6488 179.446 175.8003 55.4833 -62.7631 -3.6451 -123.9621 117.7915 -61.6742 61.9501 -179.8653 117.7178 -118.6579 -0.4733 174.8831 -2.0707 -4.5537 178.4925 9.601 -110.7423 -111.3906 128.2661 -15.9929 104.9559 -135.7244 102.9391 -136.112 -16.7924 -173.0918 63.5248 -56.6622 67.6398 -55.7436 -175.9306 -119.0805 0.6566 116.882 -0.5546 119.1824 -124.5921 109.7767 -10.2216 -129.4998 -129.5868 110.415 -8.8632 -9.954 -129.9523 110.7695 15.6523 -102.4865 135.4228 -98.8965 142.9646 20.8739 134.6915 16.5526 -105.5381 7.6569 127.2472 -112.4646 121.4449 -118.9648 1.3234 -111.7732 7.8171 128.1053 -50.3684 126.5509 72.9519 -110.1288 -170.0123 6.907 110.0229 -68.9394 -132.6722 48.3655 -9.9921 171.0456 -178.793 59.6869 -57.3274 57.8473 -63.6727 179.3129 -62.2533 176.2266 59.2123 178.6894 57.2537 -59.8646 -57.8818 -179.3175 63.5642 62.19 -59.2456 -176.3639 -56.216 -178.2517 65.7302 65.8256 -56.2101 -172.2282 -177.5331 60.4311 -55.587 56.2781 -65.6497 178.3196 177.555 55.6272 -60.4035 -65.6921 172.3801 56.3493 -179.8452 -0.0564 -0.8615 178.9273 179.7731 -0.4753 0.8156 -179.4328 55.3025 177.263 -66.5032 177.1871 -60.8524 55.3814 -66.6461 55.3144 171.5482 -55.3318 -177.2914 66.4691 66.5994 -55.3602 -171.5998 -177.231 60.8094 -55.4302 0.484 -179.91 -179.3064 0.2996 -0.3951 179.8862 179.851 0.1323 -179.8438 -0.0576 0.5409 -179.6729 179.7692 0.0121 -0.5178 179.7251</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 17198 LenP2D= 53158.</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= 304 RedAO= T EigKep= 5.49D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 9 out of a maximum of 312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="322">2.74864 1.88776 2.39924 2.65598 2.76676 2.79806 2.79522 2.60039 2.74734 2.87525 2.80426 2.83770 1.95062 2.94198 2.94690 2.95538 2.07953 2.91442 2.88308 2.09044 2.08837 2.09043 2.92860 2.92995 2.09534 2.92575 2.09688 2.09086 2.92540 2.09131 2.09754 2.68406 2.67703 2.92458 2.09155 2.09613 2.92431 2.09612 2.09158 2.09165 2.09751 2.08744 2.10580 2.08132 2.65651 2.07398 2.67173 2.07067 2.67812 2.06791 2.67628 2.06795 2.09306 2.09331 2.07874 1.85560 2.04875 2.15952 1.98583 2.13757 1.87057 1.94729 2.01531 1.92370 1.92098 1.88631 1.83040 1.82777 1.91467 1.99442 1.96020 1.92777 1.91219 2.01000 1.88057 1.84470 1.97931 1.83897 1.81703 1.94583 1.87556 2.00130 1.93267 1.88762 1.83853 1.92218 1.93220 1.94457 1.94657 1.88044 1.95828 1.95076 1.82665 1.93916 1.88990 1.89361 2.22477 2.16094 1.89630 1.93013 1.91653 1.91190 1.89917 1.93038 1.87487 1.92992 1.91018 1.91431 1.93009 1.90394 1.87455 2.08384 2.13757 2.06114 1.94350 1.91576 1.90608 1.92601 1.90719 1.86345 1.94523 1.90443 1.91672 1.90593 1.92619 1.86337 1.94041 1.92178 1.90719 1.92145 1.90714 1.86419 1.89385 2.00149 1.88834 1.90512 1.89202 1.88041 2.12084 2.08495 2.07739 2.11479 2.09784 2.07056 2.08809 2.12354 2.07156 2.08949 2.08040 2.11330 2.01354 2.17763 2.09200 1.94384 1.94417 1.83553 1.91061 1.91433 1.91403 -1.69910 2.50797 0.46170 -3.13428 0.01224 1.06281 -1.07573 3.13523 3.03237 0.93355 -1.14422 -0.08517 -2.18399 2.02142 -1.05195 1.13977 -3.09736 2.06355 -2.02791 0.01814 3.00897 -0.08177 -0.10892 3.08354 0.33900 -1.73997 -1.88306 2.32116 -0.49019 1.67668 -2.54094 1.69134 -2.42498 -0.35941 -3.09434 1.05399 -1.04499 1.04756 -1.08729 3.09691 -2.21806 -0.04251 1.96342 -0.11809 2.05746 -2.21980 1.85360 -0.25964 -2.35997 -2.32412 1.84582 -0.25450 -0.25509 -2.36834 1.81452 0.45315 -1.67749 2.46398 -1.53816 2.61439 0.47267 2.53150 0.40087 -1.74085 0.21034 2.29434 -1.88680 2.20320 -1.99598 0.10606 -1.84979 0.23421 2.33626 -0.72459 2.36842 1.39494 -1.79524 -2.87892 0.21409 1.72493 -1.37760 -2.49924 0.68141 -0.33340 2.84725 -3.09492 1.09215 -0.96291 0.99022 -1.10590 3.12223 -1.08769 3.09938 1.04432 3.09284 0.96247 -1.08988 -0.98813 -3.11849 1.11234 1.08755 -1.04281 -3.09516 -0.97666 -3.11468 1.13112 1.12983 -1.00819 -3.04558 -3.09780 1.04737 -0.99002 0.97340 -1.13281 3.11349 3.09203 0.98582 -1.05106 -1.13326 3.04371 1.00683 -3.10251 0.03523 0.00173 3.13947 3.09722 -0.04628 -0.00580 3.13389 0.96442 3.09873 -1.14207 3.09653 -1.05235 0.99004 -1.14272 0.99160 3.03398 -0.96342 -3.09792 1.14310 1.14192 -0.99258 -3.03475 -3.09807 1.05062 -0.99155 0.00367 -3.13766 -3.13408 0.00777 0.00442 -3.13981 -3.13529 0.00366 3.14117 -0.00509 -0.00067 3.13625 3.13757 0.00112 -0.00133 -3.13779</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000148 0.000021 0.009658 0.002175</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">-3.979423e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">8 42 12 24 25 10 11 12 6 9 19 8 31 8 9 10 26 12 15 27 28 29 13 14 30 16 32 33 17 34 35 20 21 18 36 37 18 38 39 40 41 43 44 45 22 46 23 47 24 48 24 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4546 0.999 1.2695 1.4055 1.4641 1.4808 1.4792 1.3761 1.4539 1.5215 1.484 1.5015 1.0322 1.5569 1.5594 1.564 1.1004 1.5423 1.5257 1.1062 1.1051 1.1062 1.5498 1.5504 1.1088 1.5482 1.1096 1.1064 1.548 1.1067 1.11 1.4204 1.4166 1.5476 1.1068 1.1092 1.5475 1.1092 1.1068 1.1069 1.11 1.1046 1.1143 1.1014 1.4058 1.0975 1.4138 1.0958 1.4172 1.0943 1.4163 1.0943 1.1076 1.1077 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 24 10 10 11 6 6 9 5 5 8 8 8 8 9 9 10 1 1 1 6 6 7 5 5 5 7 7 15 4 4 4 7 7 28 4 4 4 13 13 14 2 2 4 11 11 11 16 16 32 11 11 11 17 17 34 9 9 20 13 13 13 18 18 36 14 14 14 18 18 38 16 16 16 17 17 40 5 5 5 43 43 44 15 15 22 15 15 23 20 20 24 21 21 24 3 3 22 3 3 3 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">42 25 11 12 12 9 19 19 8 31 31 9 10 26 10 26 26 6 7 12 7 12 12 7 15 27 15 27 27 7 28 29 28 29 29 13 14 30 14 30 30 4 8 8 16 32 33 32 33 33 17 34 35 34 35 35 20 21 21 18 36 37 36 37 37 18 38 39 38 39 39 17 40 41 40 41 41 43 44 45 44 45 45 22 46 46 23 47 47 24 48 48 24 49 49 22 23 23 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">106.3139 117.3959 123.7189 113.7852 122.4798 107.1677 111.5749 115.4761 110.224 110.0573 108.074 104.8669 104.7286 109.7008 114.279 112.3061 110.4546 109.5564 115.1494 107.7464 105.7021 113.4219 105.3626 104.1217 111.4654 107.4806 114.6442 110.7405 108.1607 105.3351 110.1229 110.7029 111.4253 111.5367 107.7435 112.199 111.7671 104.6582 111.1101 108.2799 108.5019 127.4705 123.8157 108.6475 110.5885 109.8103 109.5409 108.8183 110.6039 107.4184 110.5784 109.4466 109.6849 110.5848 109.087 107.3987 119.4004 122.4643 118.099 111.3565 109.7656 109.2118 110.3521 109.2758 106.7617 111.4536 109.1169 109.8219 109.2034 110.3623 106.7587 111.178 110.1102 109.2751 110.0916 109.2728 106.806 108.5092 114.6754 108.1946 109.1601 108.3994 107.7401 121.5152 119.4612 119.0232 121.1657 120.1927 118.6415 119.6349 121.6688 118.6962 119.7207 119.1982 121.0809 115.3693 124.7667 119.8633 111.3747 111.3943 105.1688 109.4745 109.6779 109.6625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="162">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">42 42 42 25 25 24 24 24 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 9 9 19 19 6 6 6 19 19 19 6 6 6 9 9 9 5 5 5 31 31 31 9 9 9 10 10 10 26 26 26 8 8 8 10 10 10 26 26 26 8 8 8 9 9 9 26 26 26 1 1 6 6 7 7 5 5 7 7 27 27 4 4 4 14 14 14 30 30 30 4 4 4 13 13 13 30 30 30 11 11 11 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 9 9 21 21 9 9 20 20 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 15 15 46 46 15 15 47 47 20 20 48 48 21 21 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">8 8 8 24 24 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 19 19 19 19 19 19 8 8 8 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </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>
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                                 id="a1"
                                 x3="-0.305184"
                                 y3="1.705759"
                                 z3="1.866175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.493386"
                                 y3="2.18276"
                                 z3="0.958275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.632393"
                                 y3="-0.742125"
                                 z3="0.839746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.201106"
                                 y3="-0.01213"
                                 z3="0.268235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.06071"
                                 y3="1.235821"
                                 z3="-1.40059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.320475"
                                 y3="2.068097"
                                 z3="-0.49013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.209747"
                                 y3="-0.226608"
                                 z3="0.390918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.219326"
                                 y3="1.249558"
                                 z3="0.631772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.231949"
                                 y3="-0.140003"
                                 z3="-0.772411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.092062"
                                 y3="-0.98186"
                                 z3="0.037741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.631434"
                                 y3="-0.393103"
                                 z3="0.125271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.775902"
                                 y3="1.260182"
                                 z3="0.636196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.00518"
                                 y3="-1.501042"
                                 z3="1.131674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.934838"
                                 y3="-0.832605"
                                 z3="-1.322238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.661122"
                                 y3="-0.260452"
                                 z3="-0.292331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.49062"
                                 y3="-1.857259"
                                 z3="0.987593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.420826"
                                 y3="-1.190184"
                                 z3="-1.457913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.83035"
                                 y3="-2.273677"
                                 z3="-0.450419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.295554"
                                 y3="1.157996"
                                 z3="-2.685892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.53546"
                                 y3="-1.135616"
                                 z3="-0.964428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.136421"
                                 y3="0.493234"
                                 z3="0.788645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.856698"
                                 y3="-1.272435"
                                 z3="-0.556537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.461216"
                                 y3="0.375438"
                                 z3="1.218968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.30811"
                                 y3="-0.508056"
                                 z3="0.539702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.219785"
                                 y3="0.00347"
                                 z3="1.932957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.673788"
                                 y3="-0.650388"
                                 z3="1.30893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.028495"
                                 y3="-0.939464"
                                 z3="-1.526978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.225981"
                                 y3="-1.875487"
                                 z3="0.683017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.101482"
                                 y3="-1.329436"
                                 z3="-1.016778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.230464"
                                 y3="0.533691"
                                 z3="0.361144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.97236"
                                 y3="2.79149"
                                 z3="-0.12988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.385705"
                                 y3="-2.402048"
                                 z3="0.969401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.791795"
                                 y3="-1.161946"
                                 z3="2.163179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.671489"
                                 y3="-0.020478"
                                 z3="-2.026129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.313124"
                                 y3="-1.701496"
                                 z3="-1.604956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.748354"
                                 y3="-2.673575"
                                 z3="1.688382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.115366"
                                 y3="-0.992499"
                                 z3="1.28613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.040758"
                                 y3="-0.284284"
                                 z3="-1.308499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.629826"
                                 y3="-1.533787"
                                 z3="-2.488454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.914266"
                                 y3="-2.476938"
                                 z3="-0.53678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.32048"
                                 y3="-3.225019"
                                 z3="-0.695274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.250314"
                                 y3="2.43928"
                                 z3="2.236609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.915482"
                                 y3="0.627523"
                                 z3="-3.423889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.691151"
                                 y3="0.679393"
                                 z3="-2.612276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.135541"
                                 y3="2.185155"
                                 z3="-3.061583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.179526"
                                 y3="-1.71313"
                                 z3="-1.817571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.466543"
                                 y3="1.18357"
                                 z3="1.311906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.546241"
                                 y3="-1.943945"
                                 z3="-1.061799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.809472"
                                 y3="0.966287"
                                 z3="2.058941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.193387"
                                 y3="1.075893"
                                 z3="1.719317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.715209"
                                 y3="-0.2387"
                                 z3="2.872505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.251318"
                                 y3="-0.372222"
                                 z3="1.931807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                        </bondArray>
                        <formula concise="C19H27N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5148486 0.0926064 0.0907956</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-14.00476 -9.99043 -9.98965 -9.95184 -9.94369 -9.94296 -9.93983 -9.93385 -9.91753 -9.90222 -9.89696 -9.89677 -9.89486 -9.89469 -9.89452 -9.89446 -9.89428 -9.89271 -9.89028 -9.89012 -0.98318 -0.97335 -0.95837 -0.90021 -0.86460 -0.77796 -0.76453 -0.73774 -0.72832 -0.69009 -0.67815 -0.67681 -0.66973 -0.64488 -0.63455 -0.60742 -0.57262 -0.56045 -0.55455 -0.54189 -0.53872 -0.51703 -0.51380 -0.49860 -0.48333 -0.47435 -0.45343 -0.44632 -0.43560 -0.42750 -0.41867 -0.41700 -0.41596 -0.40235 -0.39769 -0.39529 -0.39228 -0.39160 -0.37441 -0.37075 -0.36598 -0.36270 -0.35581 -0.35310 -0.34542 -0.34354 -0.34049 -0.33696 -0.33360 -0.33040 -0.31772 -0.30788 -0.30564 -0.30371 -0.29874 -0.29483 -0.28306 -0.27488 -0.27370 -0.26976 -0.26767 -0.26309 -0.22271 -0.21293 -0.20516 -0.20309 -0.18355 -0.15523</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.03006 -0.01578 -0.01399 0.04383 0.05314 0.05637 0.07044 0.07221 0.07463 0.08711 0.09041 0.09383 0.09694 0.09808 0.10024 0.10411 0.11014 0.11529 0.11754 0.12152 0.12941 0.14027 0.14635 0.15140 0.15467 0.15948 0.16425 0.16854 0.16989 0.17377 0.17799 0.18014 0.18063 0.18510 0.18816 0.19327 0.19692 0.20328 0.20367 0.20673 0.20817 0.20987 0.21589 0.21745 0.22573 0.22655 0.23033 0.23213 0.23381 0.24063 0.24438 0.25084 0.25643 0.26534 0.27495 0.28168 0.29145 0.29534 0.30021 0.30248 0.30309 0.30770 0.31294 0.32051 0.32729 0.33404 0.33693 0.33972 0.34326 0.35025 0.35455 0.35955 0.36830 0.37198 0.37422 0.37788 0.38366 0.38672 0.39372 0.39896 0.40911 0.41114 0.42349 0.42727 0.43254 0.43949 0.44155 0.44754 0.45111 0.45376 0.45843 0.46495 0.47400 0.47758 0.48193 0.48803 0.49612 0.50511 0.51256 0.52296 0.53054 0.54463 0.55858 0.56654 0.58227 0.58244 0.60123 0.61246 0.62849 0.63925 0.64216 0.66411 0.66851 0.68442 0.68834 0.69211 0.70807 0.71450 0.72672 0.73451 0.74454 0.77176 0.77933 0.78203 0.79747 0.79906 0.81078 0.82502 0.83359 0.84959 0.85946 0.86529 0.88509 0.89717 0.90330 0.90465 0.92078 0.93047 0.93931 0.94347 0.95853 0.98056 0.99121 0.99201 1.00835 1.01580 1.02524 1.02794 1.04696 1.05572 1.06664 1.07022 1.07907 1.08688 1.09329 1.10060 1.10673 1.10888 1.12671 1.13476 1.14482 1.14775 1.16939 1.18549 1.18975 1.20116 1.21367 1.23668 1.24752 1.25877 1.26443 1.28597 1.33162 1.38296 1.39699 1.44279 1.44334 1.46850 1.50318 1.52067 1.54612 1.57587 1.64296 1.69968 1.80725 1.81494 22.32370 22.43505 22.48336 22.52367 22.53404 22.57229 22.59046 22.59198 22.59704 22.59964 22.63018 22.64904 22.66661 22.67708 22.68530 22.70760 22.73137 22.75280 22.82229 31.50765 31.52275 31.56357 41.55050 41.56694 41.57512</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="304">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="304">-18.78277 -18.77611 -18.73591 -14.02656 -14.01295 -14.00476 -9.99043 -9.98965 -9.95184 -9.94369 -9.94296 -9.93983 -9.93385 -9.91753 -9.90222 -9.89696 -9.89677 -9.89486 -9.89469 -9.89452 -9.89446 -9.89428 -9.89271 -9.89028 -9.89012 -0.98318 -0.97335 -0.95837 -0.90021 -0.86460 -0.77796 -0.76453 -0.73774 -0.72832 -0.69009 -0.67815 -0.67681 -0.66973 -0.64488 -0.63455 -0.60742 -0.57262 -0.56045 -0.55455 -0.54189 -0.53872 -0.51703 -0.51380 -0.49860 -0.48333 -0.47435 -0.45343 -0.44632 -0.43560 -0.42750 -0.41867 -0.41700 -0.41596 -0.40235 -0.39769 -0.39529 -0.39228 -0.39160 -0.37441 -0.37075 -0.36598 -0.36270 -0.35581 -0.35310 -0.34542 -0.34354 -0.34049 -0.33696 -0.33360 -0.33040 -0.31772 -0.30788 -0.30564 -0.30371 -0.29874 -0.29483 -0.28306 -0.27488 -0.27370 -0.26976 -0.26767 -0.26309 -0.22271 -0.21293 -0.20516 -0.20309 -0.18355 -0.15523 -0.03006 -0.01578 -0.01399 0.04383 0.05314 0.05637 0.07044 0.07221 0.07463 0.08711 0.09041 0.09383 0.09694 0.09808 0.10024 0.10411 0.11014 0.11529 0.11754 0.12152 0.12941 0.14027 0.14635 0.15140 0.15467 0.15948 0.16425 0.16854 0.16989 0.17377 0.17799 0.18014 0.18063 0.18510 0.18816 0.19327 0.19692 0.20328 0.20367 0.20673 0.20817 0.20987 0.21589 0.21745 0.22573 0.22655 0.23033 0.23213 0.23381 0.24063 0.24438 0.25084 0.25643 0.26534 0.27495 0.28168 0.29145 0.29534 0.30021 0.30248 0.30309 0.30770 0.31294 0.32051 0.32729 0.33404 0.33693 0.33972 0.34326 0.35025 0.35455 0.35955 0.36830 0.37198 0.37422 0.37788 0.38366 0.38672 0.39372 0.39896 0.40911 0.41114 0.42349 0.42727 0.43254 0.43949 0.44155 0.44754 0.45111 0.45376 0.45843 0.46495 0.47400 0.47758 0.48193 0.48803 0.49612 0.50511 0.51256 0.52296 0.53054 0.54463 0.55858 0.56654 0.58227 0.58244 0.60123 0.61246 0.62849 0.63925 0.64216 0.66411 0.66851 0.68442 0.68834 0.69211 0.70807 0.71450 0.72672 0.73451 0.74454 0.77176 0.77933 0.78203 0.79747 0.79906 0.81078 0.82502 0.83359 0.84959 0.85946 0.86529 0.88509 0.89717 0.90330 0.90465 0.92078 0.93047 0.93931 0.94347 0.95853 0.98056 0.99121 0.99201 1.00835 1.01580 1.02524 1.02794 1.04696 1.05572 1.06664 1.07022 1.07907 1.08688 1.09329 1.10060 1.10673 1.10888 1.12671 1.13476 1.14482 1.14775 1.16939 1.18549 1.18975 1.20116 1.21367 1.23668 1.24752 1.25877 1.26443 1.28597 1.33162 1.38296 1.39699 1.44279 1.44334 1.46850 1.50318 1.52067 1.54612 1.57587 1.64296 1.69968 1.80725 1.81494 22.32370 22.43505 22.48336 22.52367 22.53404 22.57229 22.59046 22.59198 22.59704 22.59964 22.63018 22.64904 22.66661 22.67708 22.68530 22.70760 22.73137 22.75280 22.82229 31.50765 31.52275 31.56357 41.55050 41.56694 41.57512</array>
                     <matrix cols="304"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6698 -2.8382 0.4504</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9508</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.3621 -151.6126 -142.3090</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.9468 -13.1090 5.3029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3991 -6.8514 2.4523 -15.9468 -13.1090 5.3029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.3680 41.8821 -24.3333 3.8518 19.8250 65.2865 -7.2899 17.2664 -4.9507 -27.2854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12266.9263 -1585.0804 -1399.0108 125.6989 -177.1077 390.1007 -26.0409 399.5010 -39.5432 -2564.4769 -2259.8643 -473.6207 50.9953 155.2799 164.1509</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>
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                                 y3="1.686109"
                                 z3="1.840615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
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                                 y3="2.086145"
                                 z3="1.161968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.851309"
                                 y3="-0.433515"
                                 z3="0.837897">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.173505"
                                 y3="-0.100113"
                                 z3="0.261882">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-0.993685"
                                 y3="0.957291"
                                 z3="-1.515607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 y3="1.868572"
                                 z3="-0.56752">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-1.078096"
                                 z3="-0.051473">
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                                 x3="3.618313"
                                 y3="-0.397522"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="1.115753"
                                 z3="0.699665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.04829"
                                 y3="-1.563772"
                                 z3="1.077324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.039989"
                                 y3="-0.664957"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.747648"
                                 y3="-0.352262"
                                 z3="-0.270355">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-1.79934"
                                 z3="0.982606">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a17"
                                 x3="5.566679"
                                 y3="-0.903897"
                                 z3="-1.408681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.016732"
                                 y3="-2.055767"
                                 z3="-0.478465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.169328"
                                 y3="0.798807"
                                 z3="-2.739376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.72847"
                                 y3="-1.059992"
                                 z3="-1.015063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.165954"
                                 y3="0.347514"
                                 z3="0.8881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.079328"
                                 y3="-1.072017"
                                 z3="-0.626057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.520955"
                                 y3="0.350506"
                                 z3="1.29173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.481447"
                                 y3="-0.360942"
                                 z3="0.532073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.316994"
                                 y3="0.293274"
                                 z3="2.020505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.620619"
                                 y3="-0.820019"
                                 z3="1.29362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.168932"
                                 y3="-1.168098"
                                 z3="-1.472665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.268035"
                                 y3="-2.01189"
                                 z3="0.517127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.1140"
                                 y3="-1.333261"
                                 z3="-1.127801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.122361"
                                 y3="0.526705"
                                 z3="0.4998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.070011"
                                 y3="2.547121"
                                 z3="-0.221213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="3.52335"
                                 y3="-2.494459"
                                 z3="0.778159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.753129"
                                 y3="-1.337361"
                                 z3="2.119356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.741505"
                                 y3="0.193564"
                                 z3="-1.947424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.50849"
                                 y3="-1.560337"
                                 z3="-1.700548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.86344"
                                 y3="-2.652003"
                                 z3="1.626917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.107325"
                                 y3="-0.908315"
                                 z3="1.374654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.098063"
                                 y3="0.026265"
                                 z3="-1.120917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.849567"
                                 y3="-1.121991"
                                 z3="-2.45629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.115753"
                                 y3="-2.177484"
                                 z3="-0.528368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.571858"
                                 y3="-3.008624"
                                 z3="-0.833668">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.352462"
                                 y3="2.30028"
                                 z3="2.182473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.707996"
                                 y3="0.138135"
                                 z3="-3.441922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.851952"
                                 y3="0.389603"
                                 z3="-2.562562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.057542"
                                 y3="1.788623"
                                 z3="-3.209298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.429343"
                                 y3="-1.608247"
                                 z3="-1.917551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.436708"
                                 y3="0.898779"
                                 z3="1.492297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.836436"
                                 y3="-1.619302"
                                 z3="-1.195911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.808794"
                                 y3="0.903182"
                                 z3="2.191294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.129383"
                                 y3="1.380758"
                                 z3="1.925829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.835351"
                                 y3="-0.085619"
                                 z3="2.943293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.40018"
                                 y3="0.106746"
                                 z3="2.064959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H27N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5517501 0.0895285 0.0877294</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= 286 286 286 286 286 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 17087 LenP2D= 52779.</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= 304 RedAO= T EigKep= 5.75D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 283 284 284 284 285 MxSgAt= 52 MxSgA2= 52.</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">-1128.15617669813</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.16428765531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008110957183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.48569904616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321411390851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.24820285645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237496189711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.60061628772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352413431270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62619592803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025579640310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62775044586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001554517827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62797192711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221481248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62798538264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013455533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62811328236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127899721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62811992697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006644611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62811845035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001476621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812082232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002371974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812093196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812093733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812093752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812093762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.62812093757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</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">-1128.62812094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123891556090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.183203892871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.654900940926e+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=      299550 IEndB=      299550 NGot=   939524096 MDV=   939333907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333907 LenY=   939241050</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">2.63533880e-01 -1.11664852e+00 1.77189858e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005705031 0.011336244 0.025162951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040875636 0.062584652 0.020824981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012159864 -0.004722729 -0.000236689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005988895 -0.003320842 -0.001801163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014017820 -0.012447337 -0.027586084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005598013 0.009093280 0.009730153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002486582 0.003581645 -0.002865285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007993914 -0.005485427 -0.008179668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009327339 -0.000852499 0.003106955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012153305 -0.002238643 0.000345066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008664319 0.008788256 0.002184990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039146993 -0.064881030 -0.015477443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489908 0.003803379 0.005823301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347117 0.006179401 -0.002782410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007692035 -0.007004191 -0.006951095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004345394 -0.005124024 0.006042470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003756760 -0.001180597 -0.007959902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007058224 -0.003156231 -0.000997587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011447626 0.008883528 -0.005137952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645961 -0.002768659 -0.003306497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007440249 0.006830331 0.005230421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435378 0.001527467 0.000187848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001638994 0.002855871 0.002098183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878014 -0.009364370 -0.009093979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008450255 -0.008645547 -0.006394127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003920633 0.005626211 -0.006268928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043750 0.008226286 0.002504459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149894 0.002197215 -0.001838962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983873 0.000797877 0.001883682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007887499 -0.008905197 -0.002053251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005946789 -0.003213441 0.003368342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350998 -0.001848497 -0.002717719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000369973 0.001526896 -0.000275007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414529 0.001297424 0.000813111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000478454 -0.003109984 0.001365717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222985 -0.000760415 0.000601482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000291981 0.001580991 -0.000926963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227940 0.000917910 0.001596579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214307 -0.000371543 -0.000971825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962148 -0.000101322 -0.000068206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002155788 -0.000976015 -0.000193529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166587 0.000231289 -0.001039257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786133 -0.003082807 -0.002209950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007382353 -0.005070152 0.002696471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026313 -0.001586298 0.001964152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757020 -0.002386933 -0.003440542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000561605 -0.000993996 0.000984458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072653 -0.002187888 -0.000713472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645778 0.003306847 0.005055856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000800169 0.008991749 0.002354853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001914563 0.001387546 0.009216100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003395990 0.004234319 0.006344911</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064881030</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010459470</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567040233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568572831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015325982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568542736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000300951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568587392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568590004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568590799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568590893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568590896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64568590895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1128.64568591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123101923328e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.151298900922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.639288621035e+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=      299550 IEndB=      299550 NGot=   939524096 MDV=   939333907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333907 LenY=   939241050</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"/>
                  </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="304">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT7414.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T23:50:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O N N N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                        id="a17"
                        x3="5.56667883"
                        y3="-0.90389707"
                        z3="-1.40868108"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.01673248"
                        y3="-2.05576738"
                        z3="-0.47846455"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.1693281"
                        y3="0.79880717"
                        z3="-2.73937587"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.72846997"
                        y3="-1.05999163"
                        z3="-1.01506268"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.1659542"
                        y3="0.34751408"
                        z3="0.88809985"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.07932833"
                        y3="-1.07201722"
                        z3="-0.62605707"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.52095513"
                        y3="0.35050645"
                        z3="1.29173005"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.48144699"
                        y3="-0.3609419"
                        z3="0.53207283"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.31699383"
                        y3="0.29327403"
                        z3="2.02050465"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6206195"
                        y3="-0.82001926"
                        z3="1.29362035"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.16893213"
                        y3="-1.16809782"
                        z3="-1.47266502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.26803517"
                        y3="-2.01188979"
                        z3="0.51712735"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.11400001"
                        y3="-1.33326142"
                        z3="-1.12780129"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1223611"
                        y3="0.52670482"
                        z3="0.49980013"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.07001101"
                        y3="2.54712123"
                        z3="-0.22121263"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.52334971"
                        y3="-2.49445932"
                        z3="0.77815866"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7531292"
                        y3="-1.3373611"
                        z3="2.11935567"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74150488"
                        y3="0.193564"
                        z3="-1.94742441"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.50849008"
                        y3="-1.56033667"
                        z3="-1.70054847"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.86344044"
                        y3="-2.65200294"
                        z3="1.62691667"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10732516"
                        y3="-0.90831466"
                        z3="1.3746537"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.09806269"
                        y3="0.02626489"
                        z3="-1.12091675"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.84956745"
                        y3="-1.12199066"
                        z3="-2.4562903"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.11575325"
                        y3="-2.177484"
                        z3="-0.5283684"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.57185829"
                        y3="-3.00862415"
                        z3="-0.83366829"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3524616"
                        y3="2.30028031"
                        z3="2.18247272"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.70799627"
                        y3="0.13813455"
                        z3="-3.44192225"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.85195159"
                        y3="0.38960328"
                        z3="-2.56256182"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.05754239"
                        y3="1.78862347"
                        z3="-3.20929798"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.42934349"
                        y3="-1.60824736"
                        z3="-1.91755144"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.43670811"
                        y3="0.8987789"
                        z3="1.4922972"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.83643617"
                        y3="-1.61930171"
                        z3="-1.19591104"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.80879418"
                        y3="0.90318189"
                        z3="2.19129371"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.12938302"
                        y3="1.380758"
                        z3="1.92582937"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.83535058"
                        y3="-0.08561882"
                        z3="2.9432926"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.40017973"
                        y3="0.10674552"
                        z3="2.06495864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000289937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H27N3O3)]</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>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.35739"
                        y3="1.68611"
                        z3="1.84062"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.37615"
                        y3="2.08615"
                        z3="1.16197"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.85131"
                        y3="-0.43352"
                        z3="0.8379"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.17351"
                        y3="-0.10011"
                        z3="0.26188"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.99369"
                        y3="0.95729"
                        z3="-1.51561"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.3735"
                        y3="1.86857"
                        z3="-0.56752"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.22958"
                        y3="-0.37983"
                        z3="0.36401"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16084"
                        y3="1.10695"
                        z3="0.6110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.30441"
                        y3="-0.32905"
                        z3="-0.76468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.10673"
                        y3="-1.0781"
                        z3="-0.05147"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.61831"
                        y3="-0.39752"
                        z3="0.15173"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70061"
                        y3="1.11575"
                        z3="0.69967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04829"
                        y3="-1.56377"
                        z3="1.07732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.03999"
                        y3="-0.66496"
                        z3="-1.31607"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.74765"
                        y3="-0.35226"
                        z3="-0.27036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.57557"
                        y3="-1.79934"
                        z3="0.98261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.56668"
                        y3="-0.9039"
                        z3="-1.40868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.01673"
                        y3="-2.05577"
                        z3="-0.47847"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.16933"
                        y3="0.79881"
                        z3="-2.73938"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.72847"
                        y3="-1.05999"
                        z3="-1.01506"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.16595"
                        y3="0.34751"
                        z3="0.8881"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.07933"
                        y3="-1.07202"
                        z3="-0.62606"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.52095"
                        y3="0.35051"
                        z3="1.29173"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.48145"
                        y3="-0.36094"
                        z3="0.53207"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.31699"
                        y3="0.29327"
                        z3="2.0205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.62062"
                        y3="-0.82002"
                        z3="1.29362"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.16893"
                        y3="-1.1681"
                        z3="-1.47267"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.26804"
                        y3="-2.01189"
                        z3="0.51713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1140"
                        y3="-1.33326"
                        z3="-1.1278"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.12236"
                        y3="0.52671"
                        z3="0.4998"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.07001"
                        y3="2.54712"
                        z3="-0.22121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.52335"
                        y3="-2.49446"
                        z3="0.77816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.75313"
                        y3="-1.33736"
                        z3="2.11936"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.74151"
                        y3="0.19356"
                        z3="-1.94742"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.50849"
                        y3="-1.56034"
                        z3="-1.70055"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.86344"
                        y3="-2.6520"
                        z3="1.62692"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.10733"
                        y3="-0.90832"
                        z3="1.37465"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.09806"
                        y3="0.02627"
                        z3="-1.12092"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.84957"
                        y3="-1.12199"
                        z3="-2.45629"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.11575"
                        y3="-2.17748"
                        z3="-0.52837"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.57186"
                        y3="-3.00862"
                        z3="-0.83367"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.35246"
                        y3="2.30028"
                        z3="2.18247"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.7080"
                        y3="0.13814"
                        z3="-3.44192"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.85195"
                        y3="0.3896"
                        z3="-2.56256"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.05754"
                        y3="1.78862"
                        z3="-3.2093"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.42934"
                        y3="-1.60825"
                        z3="-1.91755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.43671"
                        y3="0.89878"
                        z3="1.4923"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.83644"
                        y3="-1.6193"
                        z3="-1.19591"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.80879"
                        y3="0.90318"
                        z3="2.19129"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.12938"
                        y3="1.38076"
                        z3="1.92583"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.83535"
                        y3="-0.08562"
                        z3="2.94329"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.40018"
                        y3="0.10675"
                        z3="2.06496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a42" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
               </bondArray>
               <formula concise="C19H27N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</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/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/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-12848.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=000289937-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">000289937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="52">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000292 0.000084 0.080101 0.024047</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">-5.808531e-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">2260.2626997471</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">708</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H27N3O3</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="0.487623"
                                 y3="2.382324"
                                 z3="0.590118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.249053"
                                 y3="2.309578"
                                 z3="1.363514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.687604"
                                 y3="-0.270895"
                                 z3="-0.889706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.297097"
                                 y3="0.399305"
                                 z3="-0.04343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.796011"
                                 y3="-0.918503"
                                 z3="1.689985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.328889"
                                 y3="0.424186"
                                 z3="1.994811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.075686"
                                 y3="0.079244"
                                 z3="-0.405327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.171381"
                                 y3="1.095213"
                                 z3="0.74823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.058838"
                                 y3="-0.973381"
                                 z3="0.192315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.341735"
                                 y3="-0.486239"
                                 z3="-0.74752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.765537"
                                 y3="0.311331"
                                 z3="-0.198359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.693508"
                                 y3="1.344027"
                                 z3="0.754563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.21507"
                                 y3="0.547981"
                                 z3="-1.662485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.321911"
                                 y3="-1.029169"
                                 z3="0.346851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.529792"
                                 y3="-0.722714"
                                 z3="-0.125954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.75918"
                                 y3="0.513922"
                                 z3="-1.770184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.865549"
                                 y3="-1.063233"
                                 z3="0.235164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.333491"
                                 y3="-0.813071"
                                 z3="-1.218488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.132334"
                                 y3="-1.951215"
                                 z3="2.213411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.387856"
                                 y3="-1.827362"
                                 z3="-0.372861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.093758"
                                 y3="0.576668"
                                 z3="-0.141191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.759646"
                                 y3="-1.650486"
                                 z3="-0.624245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.472043"
                                 y3="0.773245"
                                 z3="-0.38745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.308427"
                                 y3="-0.343808"
                                 z3="-0.629188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.302751"
                                 y3="1.057715"
                                 z3="-0.895771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.501461"
                                 y3="0.601855"
                                 z3="-1.275064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.799977"
                                 y3="-1.991757"
                                 z3="-0.153366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.533462"
                                 y3="-0.46367"
                                 z3="-1.83565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.454548"
                                 y3="-1.532632"
                                 z3="-0.406963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.163461"
                                 y3="1.137148"
                                 z3="0.425417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.103579"
                                 y3="0.990807"
                                 z3="2.374658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.793065"
                                 y3="-0.241808"
                                 z3="-2.31776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.821271"
                                 y3="1.51886"
                                 z3="-2.018195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.004976"
                                 y3="-1.158828"
                                 z3="1.399232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.897225"
                                 y3="-1.874189"
                                 z3="-0.234187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.064076"
                                 y3="0.656449"
                                 z3="-2.824587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.183885"
                                 y3="1.363176"
                                 z3="-1.196783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.294898"
                                 y3="-0.282713"
                                 z3="0.896092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.246915"
                                 y3="-2.035937"
                                 z3="0.600516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.439286"
                                 y3="-0.797513"
                                 z3="-1.264619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.997258"
                                 y3="-1.653161"
                                 z3="-1.861305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.140582"
                                 y3="3.066317"
                                 z3="0.958188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.293592"
                                 y3="-2.947347"
                                 z3="1.997703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.166509"
                                 y3="-1.898698"
                                 z3="1.801769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.199589"
                                 y3="-1.831093"
                                 z3="3.306162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.974828"
                                 y3="-2.844162"
                                 z3="-0.364417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.461807"
                                 y3="1.453833"
                                 z3="0.037602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.422309"
                                 y3="-2.499428"
                                 z3="-0.818264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.873986"
                                 y3="1.791062"
                                 z3="-0.390272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.197685"
                                 y3="1.555706"
                                 z3="0.087971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.865949"
                                 y3="1.701653"
                                 z3="-1.684202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.367217"
                                 y3="0.881085"
                                 z3="-1.109722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a42" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                        </bondArray>
                        <formula concise="C19H27N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,25,18,16,17,13,14,20,21,22,23,10,15,11,24,7,9,12,8,6,5,4,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,15.3,18.3,23.1/rA:52OO1ONNNCCCCCC3CCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s1s6s7;s5s7;s4s7;s4;s2s4s8;s11;s11;s9;s13;s14;s16s17;s5;s15;s15;s20;s21;s3s22s23;s3;s7;s9;s10;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s1;s19;s19;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5517502 0.0895285 0.0877294</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= 20910 NPrTT= 105717 LenC2= 17087 LenP2D= 52779.</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= 304 RedAO= T EigKep= 5.75D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 284 284 285 285 286 MxSgAt= 52 MxSgA2= 52.</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">-1128.19309628256</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.14902374035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044072542213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.46803881353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319015073181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.38527188116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082766932368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.61365688633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228385005165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64376388794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030107001617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64494753396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001183646018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64540378971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000456255754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64543485216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031062450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64544051126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005659099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567186131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231350049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567804731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006185998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567767784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000369471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567814888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567815528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567815585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567815597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567815599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1128.64567815603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1128.64567816</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">1.123102046635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.151299234029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.639288809490e+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=      300058 IEndB=      300058 NGot=   939524096 MDV=   939333399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939333399 LenY=   939240542</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 939523268 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 3.90D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.27D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 4.53D-01 6.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.07D-04 1.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.35D-08 9.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.09D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.80D-15 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 723 with 159 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 235.20 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">319.418 8.686 215.184 -9.425 4.048 170.984</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">454.258 3.484 434.395 -28.376 36.293 296.166</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">PT8975.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T00:28:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-18.78742 -18.77171 -18.73885 -14.03871 -14.01539 -14.00705 -9.99431 -9.99083 -9.95823 -9.94945 -9.94728 -9.94204 -9.93951 -9.92123 -9.91053 -9.90266 -9.90175 -9.90147 -9.90144 -9.90016 -9.89893 -9.89869 -9.89742 -9.89688 -9.89563 -0.96757 -0.96245 -0.93481 -0.89618 -0.87196 -0.77328 -0.76446 -0.73849 -0.72857 -0.69111 -0.67740 -0.67358 -0.67065 -0.64772 -0.63708 -0.61240 -0.57645 -0.55931 -0.55628 -0.54319 -0.53729 -0.51620 -0.50793 -0.50018 -0.48140 -0.47278 -0.45856 -0.44977 -0.43571 -0.42665 -0.41984 -0.41762 -0.40837 -0.40511 -0.40181 -0.39821 -0.39305 -0.39116 -0.37386 -0.37258 -0.36693 -0.36408 -0.35863 -0.35447 -0.34800 -0.34559 -0.34113 -0.33706 -0.33365 -0.32814 -0.31991 -0.31095 -0.30707 -0.30468 -0.30021 -0.29269 -0.28515 -0.27805 -0.27318 -0.27237 -0.26782 -0.25579 -0.22177 -0.21722 -0.20984 -0.20047 -0.18722 -0.16165</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.03365 -0.02947 -0.02278 0.04534 0.04878 0.05441 0.06832 0.06984 0.07999 0.08469 0.08737 0.09284 0.09415 0.09600 0.09834 0.10316 0.10558 0.10987 0.11702 0.11916 0.12908 0.13728 0.14502 0.14705 0.14817 0.15681 0.15980 0.16296 0.16580 0.16797 0.17142 0.17441 0.17621 0.18096 0.18205 0.18526 0.19147 0.19286 0.19564 0.20096 0.20249 0.20545 0.21140 0.21309 0.21972 0.22228 0.22386 0.23193 0.23335 0.23465 0.24134 0.25082 0.25256 0.25703 0.26893 0.27641 0.28993 0.29326 0.29685 0.29933 0.30018 0.30073 0.30615 0.31964 0.32646 0.32910 0.33453 0.33848 0.34267 0.34701 0.35656 0.35793 0.36469 0.36807 0.37166 0.37632 0.38099 0.38394 0.39277 0.39799 0.40032 0.41082 0.41613 0.42344 0.42519 0.43054 0.43561 0.43735 0.44134 0.44573 0.45205 0.45583 0.46191 0.47047 0.47090 0.47889 0.48451 0.49555 0.50730 0.51542 0.52180 0.53265 0.54107 0.54743 0.56792 0.57464 0.59915 0.60193 0.62381 0.63192 0.63532 0.65416 0.66321 0.67473 0.67508 0.68984 0.70865 0.71362 0.71853 0.73565 0.76020 0.77351 0.77537 0.78511 0.79615 0.79913 0.81146 0.82863 0.84381 0.84582 0.84992 0.86344 0.88506 0.89859 0.90948 0.91522 0.92175 0.92621 0.94033 0.95407 0.96158 0.97117 0.98389 0.98728 1.00719 1.00907 1.02127 1.02728 1.03968 1.04999 1.05341 1.07190 1.07471 1.08577 1.09084 1.09265 1.10691 1.11194 1.12909 1.14394 1.14903 1.15525 1.16059 1.18170 1.19015 1.20180 1.21459 1.22591 1.22850 1.25959 1.27058 1.27701 1.32244 1.36577 1.39034 1.43897 1.44842 1.45835 1.51000 1.51313 1.54933 1.57041 1.63912 1.70143 1.79283 1.80363 22.31885 22.43011 22.47967 22.51552 22.53221 22.56165 22.58147 22.58721 22.59583 22.59744 22.62913 22.64137 22.66164 22.66608 22.67945 22.69616 22.72003 22.73976 22.80417 31.50290 31.51749 31.55129 41.55599 41.56057 41.56473</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.454616 -0.276627 -0.266702 -0.165097 -0.089770 -0.284796 -0.237308 -0.049868 -0.361780 -0.444554 0.026540 0.169541 -0.436083 -0.434882 0.588385 -0.394443 -0.394017 -0.393718 -0.616089 -0.439029 -0.405740 -0.362784 -0.388716 0.318552 -0.537919 0.297952 0.225913 0.238553 0.232934 0.247935 0.312059 0.188838 0.220966 0.220062 0.191174 0.202819 0.202948 0.202820 0.202862 0.205450 0.190103 0.378293 0.214582 0.200959 0.252988 0.222843 0.307933 0.247091 0.238612 0.221711 0.219862 0.243258</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N 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="25">-0.076322 -0.276627 -0.266702 -0.165097 -0.089770 0.027263 0.060644 -0.049868 -0.135867 0.026934 0.274474 0.169541 -0.026280 -0.023646 0.588385 0.011324 0.011665 0.001835 0.052440 -0.216185 -0.097808 -0.115693 -0.150103 0.318552 0.146912</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">-5.84850826e-01 -6.86118869e-01 -1.17260299e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.19417529e+02 8.68580450e+00 2.15183926e+02 -9.42498601e+00 4.04754566e+00 1.70983703e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-22.6103 -9.4803 -0.0009 -0.0005 -0.0003 4.2845 16.5361 21.9752 38.0714</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">-17.0711 21.2835 38.0622 47.4413 61.3608 73.7705 79.7127 105.5540 117.6718 146.4592 171.6547 184.5693 194.7946 207.8689 221.5658 224.9802 234.4677 249.1547 264.6464 282.5717 296.7569 311.8609 332.4198 337.5558 388.7924 394.7897 416.1414 431.3213 436.6006 448.2606 461.2252 475.8016 489.3581 494.6941 526.1472 559.9291 596.3881 628.1141 644.1886 668.4969 688.1646 693.9278 722.7601 738.1448 757.5791 776.9498 789.4551 797.2400 809.8426 826.0656 842.5525 846.9350 848.9768 878.4540 895.2142 914.0545 919.0264 951.8639 959.9979 962.9782 980.9955 988.8454 993.6837 1004.2628 1013.0030 1028.8631 1038.5010 1044.6537 1057.3172 1058.0088 1073.5977 1100.0970 1109.5845 1110.9264 1112.4335 1120.4517 1135.1184 1157.2052 1161.0903 1165.1303 1184.4351 1186.7520 1191.5493 1195.6363 1203.7328 1230.8413 1234.6804 1244.9883 1253.2923 1259.4170 1261.4769 1269.7686 1299.8673 1308.7957 1312.8137 1327.9904 1334.0386 1334.9901 1340.9227 1341.2877 1343.2663 1352.2584 1365.1913 1390.0876 1393.5964 1419.1090 1421.1338 1427.3285 1437.6636 1455.5546 1461.7525 1463.1171 1466.2630 1467.3223 1472.4180 1473.8717 1478.4741 1479.5827 1506.9500 1510.3488 1585.1714 1623.9042 1633.1696 2907.4805 2958.0356 2964.7337 2966.7221 2968.1773 2974.3144 2974.4589 2991.4378 2997.2759 3014.9199 3032.0876 3032.8962 3038.0284 3038.5009 3041.1756 3043.8760 3044.8647 3050.0724 3084.1877 3103.6758 3116.0443 3122.7106 3133.2385 3158.1541 3164.5001 3405.9438 3436.6473</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">2.9838 4.5212 4.0687 3.9437 4.9256 4.0775 4.0050 3.6509 4.3087 4.0566 2.2715 1.8925 3.2559 2.7893 1.8098 3.4564 1.9480 1.5069 4.0199 3.9359 5.9832 3.4446 1.8722 3.9291 4.6634 4.4530 2.9938 3.1678 2.8994 3.6382 3.6716 1.5617 1.7795 1.7996 3.5678 3.3674 5.2208 6.4031 4.0127 3.8447 3.9180 4.7030 5.9899 3.9617 5.0578 2.8238 1.4559 2.7912 2.9151 1.2595 2.2415 3.4689 2.2162 1.7920 1.5326 2.6064 1.8306 1.6981 2.1996 2.5703 1.3439 8.4094 2.4593 2.8091 4.8610 3.1981 2.3763 1.8857 2.0896 1.1896 1.3511 3.5296 2.5094 1.3820 1.2606 1.3950 2.7010 1.3624 2.2770 2.1288 2.0100 1.3469 1.5893 1.3914 2.0585 1.6982 2.8742 1.6539 1.4090 1.3430 1.2892 1.4538 1.4874 1.3155 1.4243 1.3621 1.5312 1.5108 1.4629 1.4103 1.4327 1.4939 1.6859 2.9747 1.4036 1.2591 2.3011 2.1765 1.1621 1.0532 1.0905 1.0894 1.0882 1.0500 1.0838 1.0706 1.0786 1.0792 2.3949 1.0900 6.8099 6.0553 10.1092 1.0501 1.0330 1.0632 1.0638 1.0646 1.0626 1.0619 1.0595 1.0811 1.0852 1.0968 1.0957 1.1018 1.1003 1.1024 1.0813 1.1038 1.1032 1.0876 1.1001 1.0894 1.0992 1.0901 1.0942 1.0950 1.0753 1.0650</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0005 0.0012 0.0035 0.0052 0.0109 0.0131 0.0150 0.0240 0.0352 0.0513 0.0394 0.0380 0.0728 0.0710 0.0523 0.1031 0.0631 0.0551 0.1659 0.1852 0.3104 0.1974 0.1219 0.2638 0.4153 0.4089 0.3055 0.3472 0.3256 0.4307 0.4602 0.2083 0.2511 0.2595 0.5819 0.6220 1.0941 1.4884 0.9811 1.0123 1.0932 1.3343 1.8436 1.2718 1.7103 1.0043 0.5346 1.0452 1.1264 0.5064 0.9375 1.4660 0.9411 0.8148 0.7237 1.2830 0.9110 0.9065 1.1944 1.4043 0.7620 4.8448 1.4307 1.6692 2.9390 1.9946 1.5100 1.2124 1.3763 0.7846 0.9175 2.5167 1.8203 1.0049 0.9191 1.0318 2.0505 1.0749 1.8086 1.7027 1.6613 1.1176 1.3295 1.1719 1.7573 1.5158 2.5815 1.5104 1.3039 1.2550 1.2087 1.3810 1.4807 1.3277 1.4463 1.4153 1.6055 1.5865 1.5498 1.4949 1.5231 1.6095 1.8513 3.3867 1.6061 1.4939 2.7381 2.6125 1.4151 1.3147 1.3729 1.3740 1.3785 1.3319 1.3843 1.3703 1.3892 1.3920 3.2043 1.4649 10.0820 9.4082 15.8866 5.2303 5.3256 5.5061 5.5163 5.5260 5.5387 5.5352 5.5864 5.7225 5.8115 5.9413 5.9384 5.9915 5.9851 6.0072 5.9028 6.0296 6.0467 6.0956 6.2435 6.2321 6.3151 6.3053 6.4301 6.4604 7.3495 7.4106</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.0470 0.0271 0.9102 3.8326 0.2362 2.2614 1.6894 3.4141 0.1232 1.6053 2.2108 1.4121 3.0246 4.1896 0.2005 2.9037 0.4162 3.1381 3.4621 0.2743 16.3899 0.2833 0.2888 10.3390 9.2107 13.1758 0.0146 3.8254 3.0995 2.5254 10.5426 30.6237 0.1408 54.6153 22.2153 28.5859 1.0117 5.1537 61.4150 70.0053 28.8476 17.0261 1.6711 2.9422 8.2253 8.2117 1.5455 25.4397 20.5432 0.7350 1.2260 16.4186 38.2836 2.4824 16.8431 5.2097 0.3313 5.5847 19.4216 11.8745 0.4186 56.2818 52.2308 10.8823 36.1935 21.3582 1.6584 0.9511 13.0123 1.2235 4.5708 14.2534 0.1103 7.1064 0.2290 14.7194 6.7171 0.5357 6.1043 8.9639 28.3851 82.9613 0.5501 31.7197 7.5579 36.6321 157.1234 135.7649 9.9141 9.1887 8.2079 75.9532 1.5471 0.2235 5.4735 19.5700 3.9726 3.5415 0.2872 0.8495 4.8299 30.1256 12.6602 8.0029 2.3915 6.2378 39.4448 2.6224 9.3364 10.3594 2.4201 6.1987 9.9142 12.9835 21.1574 53.1171 4.0344 1.5492 121.9930 20.5152 18.1553 47.2203 281.4766 111.2729 68.8380 20.0022 28.8266 30.2388 33.9952 27.1011 29.3604 28.2878 29.0121 81.4747 70.5530 12.4063 17.0751 4.9056 33.7346 51.0515 107.5529 9.9478 16.8820 17.5288 28.7324 4.5103 13.3000 11.0941 3.7362 39.7241</array>
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                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
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                  <bond atomRefs2="a11 a30" order="S"/>
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                  <bond atomRefs2="a14 a17" order="S"/>
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                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
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                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
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                  <bond atomRefs2="a19 a45" order="S"/>
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                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
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                  <bond atomRefs2="a22 a48" order="S"/>
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                  <bond atomRefs2="a25 a52" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H27N3O3/c1-21-17(13-8-10-15(25-2)11-9-13)16-12-22(14-6-4-3-5-7-14)18(23)19(16,24)20-21/h8-11,14,16-17,20,24H,3-7,12H2,1-2H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
