<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.64583"
                        y3="0.58529"
                        z3="-0.46707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78087"
                        y3="-0.40016"
                        z3="1.5667"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.33052"
                        y3="0.25616"
                        z3="-0.83383"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.46301"
                        y3="0.27047"
                        z3="0.72429"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.13072"
                        y3="1.0046"
                        z3="0.97321"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.02409"
                        y3="0.62165"
                        z3="2.13802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57046"
                        y3="1.05325"
                        z3="0.08566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.46294"
                        y3="-1.15924"
                        z3="0.27891"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.16792"
                        y3="0.29695"
                        z3="0.79471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.82027"
                        y3="1.13881"
                        z3="0.71532"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.76829"
                        y3="-1.53599"
                        z3="-0.87968"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.36329"
                        y3="1.68096"
                        z3="-1.15118"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.18625"
                        y3="-2.1157"
                        z3="1.00549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.91721"
                        y3="-0.00917"
                        z3="-0.8720"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.85624"
                        y3="1.85546"
                        z3="0.10986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.79724"
                        y3="-2.86591"
                        z3="-1.3063"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.40324"
                        y3="2.39614"
                        z3="-1.75065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.21056"
                        y3="-3.44467"
                        z3="0.57329"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.06555"
                        y3="0.77455"
                        z3="-0.22117"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.64944"
                        y3="2.48551"
                        z3="-1.12152"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.51766"
                        y3="-3.82134"
                        z3="-0.58167"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.26962"
                        y3="1.38662"
                        z3="-1.13442"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9149"
                        y3="-0.85612"
                        z3="-0.0293"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.72566"
                        y3="0.95248"
                        z3="-1.36106"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.77665"
                        y3="-0.45374"
                        z3="1.18027"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.54625"
                        y3="0.92126"
                        z3="-0.06496"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.2581"
                        y3="-0.30167"
                        z3="0.81487"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.07034"
                        y3="2.0616"
                        z3="0.6673"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.53917"
                        y3="1.4060"
                        z3="2.68996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.69565"
                        y3="-0.17609"
                        z3="2.80904"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.98366"
                        y3="0.64383"
                        z3="1.67074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.20191"
                        y3="-0.79046"
                        z3="-1.44066"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.39401"
                        y3="1.60609"
                        z3="-1.64351"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72729"
                        y3="-1.82341"
                        z3="1.90331"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.91963"
                        y3="-1.07733"
                        z3="-0.59864"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.88193"
                        y3="0.11447"
                        z3="-1.96905"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.82708"
                        y3="1.92123"
                        z3="0.59826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.25692"
                        y3="-3.15841"
                        z3="-2.20515"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.24248"
                        y3="2.88309"
                        z3="-2.71122"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.77033"
                        y3="-4.18789"
                        z3="1.13852"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.92577"
                        y3="1.85781"
                        z3="-0.42109"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.0246"
                        y3="0.65776"
                        z3="0.88454"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.45778"
                        y3="3.04268"
                        z3="-1.59093"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.53802"
                        y3="-4.85677"
                        z3="-0.91575"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.24388"
                        y3="2.17711"
                        z3="-0.35198"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.87808"
                        y3="1.84786"
                        z3="-2.07156"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.51702"
                        y3="-1.46783"
                        z3="-0.73993"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.08498"
                        y3="-1.51602"
                        z3="0.30782"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.19654"
                        y3="1.66026"
                        z3="-2.07173"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.7590"
                        y3="-0.03439"
                        z3="-1.86314"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.67381"
                        y3="-1.22097"
                        z3="1.97193"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.39684"
                        y3="0.48415"
                        z3="1.62728"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.62504"
                        y3="0.93501"
                        z3="-0.31798"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.36419"
                        y3="1.84716"
                        z3="0.5150"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.85772"
                        y3="-0.22769"
                        z3="1.74368"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.61085"
                        y3="-1.2192"
                        z3="0.30396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
               </bondArray>
               <formula concise="C24H29NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</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/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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-32695.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=000216120.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000216120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 14 9 19 22 23 5 6 7 8 6 9 28 29 30 10 12 11 13 15 31 16 32 17 33 18 34 19 35 36 20 37 21 38 20 39 21 40 41 42 43 44 24 45 46 25 47 48 26 49 50 27 51 52 27 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.3797 1.4607 1.2073 1.4981 1.5001 1.492 1.5414 1.5214 1.499 1.4975 1.5171 1.4897 1.102 1.0886 1.093 1.4021 1.4024 1.4024 1.4021 1.3976 1.0884 1.397 1.0915 1.3973 1.0897 1.3977 1.0882 1.5351 1.1026 1.1046 1.3986 1.0888 1.3989 1.0888 1.3989 1.0889 1.3985 1.0887 1.1104 1.1126 1.0882 1.0882 1.5362 1.1125 1.1155 1.5387 1.1143 1.1126 1.5343 1.108 1.1077 1.5334 1.1072 1.1062 1.5338 1.1082 1.1076 1.108 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 19 19 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 15 8 8 16 7 7 17 8 8 18 1 1 1 19 19 35 10 10 20 11 11 21 12 12 20 13 13 21 3 3 3 14 14 41 15 15 17 16 16 18 3 3 3 24 24 45 3 3 3 25 25 47 22 22 22 26 26 49 23 23 23 27 27 51 24 24 24 27 27 53 25 25 25 26 26 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">14 22 23 23 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 15 31 31 16 32 32 17 33 33 18 34 34 19 35 36 35 36 36 20 37 37 21 38 38 20 39 39 21 40 40 14 41 42 41 42 42 17 43 43 18 44 44 24 45 46 45 46 46 25 47 48 47 48 48 26 49 50 49 50 50 27 51 52 51 52 52 27 53 54 53 54 54 26 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">118.0311 110.475 111.6035 115.1298 117.3005 120.1796 119.2414 119.7849 111.832 120.5245 117.3446 119.0423 119.1765 111.9995 120.0619 119.2568 119.0797 118.5987 110.9029 119.9398 120.0225 120.0293 120.1465 119.8112 120.0244 121.9761 108.1964 129.8114 119.833 120.0199 120.1464 119.8528 119.8768 120.2691 119.8373 119.9409 120.2214 119.8246 120.0519 120.1235 109.0137 109.1128 101.6522 112.8203 112.82 110.7784 120.1856 119.8411 119.9732 120.1775 119.8407 119.9818 120.1853 119.8341 119.9805 120.188 119.8353 119.9767 106.3562 111.7309 113.6523 109.1212 109.89 106.0629 119.9289 120.0403 120.0306 119.9325 120.0321 120.0354 114.2022 112.3366 105.0825 109.0557 109.0024 106.7943 116.635 106.0816 108.2644 110.014 109.5525 105.7057 112.8323 108.4754 110.3141 109.1177 110.4044 105.4009 112.314 109.1978 110.3089 109.1975 110.1163 105.4673 113.5964 109.1185 109.7182 108.8893 109.5889 105.6169 113.4063 109.25 109.5964 109.0222 109.6319 105.6389</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="155">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">14 14 9 9 9 22 22 22 23 23 23 19 19 19 23 23 23 19 19 19 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 1 1 1 35 35 35 36 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 45 45 45 46 46 46 3 3 3 47 47 47 48 48 48 22 22 22 49 49 49 50 50 50 23 23 23 51 51 51 52 52 52 24 24 24 53 53 53 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">9 9 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">2 5 19 35 36 14 41 42 14 41 42 24 45 46 24 45 46 25 47 48 25 47 48 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 15 31 15 31 17 33 17 33 16 32 16 32 18 34 18 34 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 3 41 42 3 41 42 3 41 42 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 44 26 49 50 26 49 50 26 49 50 27 51 52 27 51 52 27 51 52 27 53 54 27 53 54 27 53 54 26 55 56 26 55 56 26 55 56 25 55 56 25 55 56 25 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">-1.5808 179.7428 77.8937 -45.7185 -162.7714 -138.1505 -19.1724 100.8105 92.3984 -148.6235 -28.6406 -162.5288 -37.6627 78.0748 -34.994 89.8722 -154.3904 82.8021 -154.3059 -41.2388 -44.1619 78.7301 -168.2028 142.6017 -0.0042 0.9473 -141.6586 -2.4964 -145.3164 141.7453 -1.0747 124.8458 -56.2079 56.4362 -124.6175 -90.4464 88.4999 55.8874 -125.6517 125.6401 -55.899 -87.6788 90.7821 -139.3312 0.8588 3.8726 144.0626 -96.4997 84.962 -166.4127 15.049 47.9232 -130.615 179.2098 -0.4832 0.2636 -179.4294 -179.2294 0.5109 -0.2841 179.4562 178.5565 -1.8484 0.0989 179.694 -178.5855 1.3977 -0.1228 179.8605 -0.0547 -179.9445 179.6379 -0.252 -0.0487 179.928 -179.6422 0.3345 0.0958 179.9703 -179.6438 0.2307 0.0965 -179.8665 -179.8867 0.1503 171.5719 50.8984 -65.0053 -67.0467 172.2798 56.3761 59.4386 -61.2349 -177.1386 -0.1334 -179.9857 179.7563 -0.096 0.0224 179.9568 -179.9543 -0.0199 0.1128 179.9651 -179.7616 0.0907 -0.0464 -179.9808 179.9165 -0.0179 89.3958 -149.5844 -34.607 -37.1938 83.826 -161.1966 -153.442 -32.4221 82.5552 90.3998 -148.3164 -32.8505 -30.4299 90.8538 -153.6803 -146.2207 -24.937 90.5289 -76.8122 161.4979 46.2265 162.5341 40.8442 -74.4272 47.1408 -74.549 170.1796 -70.1682 168.0046 52.7006 168.5479 46.7207 -68.5833 53.1901 -68.6371 176.059 55.8251 177.7793 -67.0242 177.6426 -60.4032 54.7933 -67.2845 54.6697 169.8662</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 24310 NPrTT= 122919 LenC2= 19164 LenP2D= 57885.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 7.30D-04 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 330</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="320">2.65082 2.82342 2.37189 2.79210 2.80691 2.80801 2.96579 2.88145 2.87271 2.86910 2.90413 2.81150 2.06466 2.06690 2.06795 2.68080 2.67758 2.68151 2.67492 2.66748 2.07224 2.66564 2.07205 2.67132 2.07219 2.67062 2.07096 2.91457 2.08537 2.07943 2.67410 2.07105 2.67396 2.07110 2.67107 2.07100 2.67004 2.07100 2.08872 2.10601 2.07073 2.07088 2.92199 2.11814 2.09525 2.94273 2.09662 2.08975 2.92878 2.09357 2.09337 2.92486 2.09446 2.09674 2.92319 2.09534 2.09799 2.09511 2.09872 2.02334 1.97284 1.99014 2.06108 2.01831 2.08959 2.05755 2.09526 1.98398 2.09574 2.01736 2.06619 2.06553 1.99935 2.06567 2.05763 2.04344 2.00627 2.02232 2.08199 2.12624 2.07397 2.08575 2.12358 2.07297 2.15245 1.92078 2.20987 2.10598 2.08199 2.09520 2.10667 2.08619 2.09031 2.10534 2.08646 2.09138 2.10615 2.08767 2.08935 1.93130 1.89984 1.82937 1.93596 1.93847 1.92587 2.09709 2.09204 2.09405 2.09692 2.09200 2.09426 2.09744 2.09094 2.09481 2.09760 2.09094 2.09464 1.91785 1.90614 1.96771 1.89816 1.90292 1.86941 2.08654 2.09815 2.09850 2.08604 2.09859 2.09855 2.00548 1.94982 1.86817 1.87587 1.90427 1.85424 2.04405 1.90951 1.86095 1.88327 1.90385 1.85344 1.99095 1.87426 1.91513 1.88531 1.93611 1.85585 1.97135 1.88687 1.92147 1.89259 1.93149 1.85563 2.01531 1.90359 1.88629 1.89186 1.90526 1.85507 2.00749 1.91161 1.88428 1.89427 1.90402 1.85634 0.02335 -3.13201 1.50058 -0.63116 -2.69160 -2.41755 -0.33678 1.73911 1.44715 -2.75527 -0.67938 -3.02497 -0.88209 1.14087 -0.63810 1.50478 -2.75545 1.66649 -2.46764 -0.47024 -0.71324 1.43582 -2.84997 2.52057 0.00607 0.04396 -2.47054 -0.04168 -2.62213 2.50998 -0.07047 2.39978 -0.79011 1.22116 -1.96873 -1.36680 1.72649 1.37430 -1.81295 2.59381 -0.59345 -1.11451 1.98142 -2.45944 0.00347 0.08723 2.55013 -2.16791 0.95936 2.92110 -0.23482 0.35266 -2.80326 3.09839 -0.03840 0.00364 -3.13315 -3.09684 0.04772 -0.00333 3.14123 3.10298 -0.03443 0.00572 -3.13169 -3.09813 0.05011 -0.00187 -3.13682 -0.00303 3.14019 3.13373 -0.00625 -0.00643 3.13651 3.13097 -0.00927 0.00240 -3.13992 3.14102 -0.00130 -0.00127 -3.13861 3.13367 -0.00367 -3.07168 1.12585 -0.90698 -0.96123 -3.04689 1.20346 1.18728 -0.89837 -2.93121 0.00202 -3.14111 -3.14119 -0.00114 0.00320 -3.14033 -3.13975 -0.00009 -0.00171 3.14142 3.14061 0.00056 0.00062 -3.13904 3.13796 -0.00171 1.50000 -2.69463 -0.68448 -0.68207 1.40649 -2.86656 -2.68564 -0.59708 1.41306 1.50585 -2.68314 -0.66294 -0.65659 1.43761 -2.82537 -2.66290 -0.56870 1.45150 -1.25134 2.89717 0.88745 2.94952 0.81485 -1.19487 0.92198 -1.21270 3.06077 -1.18471 2.95995 0.94559 3.00756 0.86903 -1.14532 0.97858 -1.15995 3.10888 0.92221 3.07002 -1.19740 3.06314 -1.07224 0.94352 -1.20645 0.94136 2.95712</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">0.000065 0.000007 0.007417 0.001445</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">-9.148869e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 14 9 19 22 23 5 6 7 8 6 9 28 29 30 10 12 11 13 15 31 16 32 17 33 18 34 19 35 36 20 37 21 38 20 39 21 40 41 42 43 44 24 45 46 25 47 48 26 49 50 27 51 52 27 53 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4027 1.4941 1.2551 1.4775 1.4854 1.486 1.5694 1.5248 1.5201 1.5183 1.5368 1.4878 1.0926 1.0937 1.0943 1.4186 1.4169 1.419 1.4155 1.4116 1.0966 1.4106 1.0965 1.4136 1.0966 1.4132 1.0959 1.5423 1.1035 1.1004 1.4151 1.096 1.415 1.096 1.4135 1.0959 1.4129 1.0959 1.1053 1.1145 1.0958 1.0959 1.5463 1.1209 1.1088 1.5572 1.1095 1.1058 1.5498 1.1079 1.1078 1.5478 1.1083 1.1095 1.5469 1.1088 1.1102 1.1087 1.1106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">9 19 19 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 29 4 4 10 4 4 11 1 1 2 7 7 15 8 8 16 7 7 17 8 8 18 1 1 1 19 19 35 10 10 20 11 11 21 12 12 20 13 13 21 3 3 3 14 14 41 15 15 17 16 16 18 3 3 3 24 24 45 3 3 3 25 25 47 22 22 22 26 26 49 23 23 23 27 27 51 24 24 24 27 27 53 25 25 25 26 26 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">14 22 23 23 7 8 7 8 8 9 28 9 28 28 29 30 29 30 30 10 12 12 11 13 13 2 5 5 15 31 31 16 32 32 17 33 33 18 34 34 19 35 36 35 36 36 20 37 37 21 38 38 20 39 39 21 40 40 14 41 42 41 42 42 17 43 43 18 44 44 24 45 46 45 46 46 25 47 48 47 48 48 26 49 50 49 50 50 27 51 52 51 52 52 27 53 54 53 54 54 26 55 56 55 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">115.9361 113.0164 114.02 118.0716 115.6577 119.711 117.9023 120.0359 113.6719 120.0839 115.5843 118.3889 118.3354 114.5536 118.3571 117.8894 117.0805 114.9426 115.8764 119.2818 121.832 118.83 119.5027 121.6739 118.7728 123.3282 110.05 126.6166 120.6643 119.2888 120.0464 120.7039 119.5284 119.7673 120.6261 119.5481 119.8256 120.6731 119.6168 119.709 110.6354 108.8534 104.8193 110.9289 111.0738 110.3445 120.1538 119.866 119.9802 120.1439 119.8638 119.9923 120.1751 119.8021 120.0228 120.1838 119.8016 120.0141 109.8971 109.2101 112.7441 108.7509 109.0263 107.1058 119.5504 120.2154 120.2342 119.5217 120.2407 120.2375 114.8997 111.7148 107.0346 107.4855 109.1111 106.2416 117.1203 109.4044 106.6255 107.9012 109.0817 106.1925 114.0706 107.391 109.7245 108.0199 110.9373 106.329 112.9493 108.1079 110.0984 108.4381 110.6642 106.3163 115.4703 109.0702 108.0746 108.3949 109.163 106.2861 115.0202 109.5262 107.9634 108.534 109.0917 106.3606</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="154">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">14 14 9 9 9 22 22 22 23 23 23 19 19 19 23 23 23 19 19 19 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 28 28 4 4 6 6 28 28 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 1 1 1 35 35 35 36 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 45 45 45 46 46 46 3 3 3 47 47 47 48 48 48 22 22 22 49 49 49 50 50 50 23 23 23 51 51 51 52 52 52 24 24 24 53 53 53 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">9 9 14 14 14 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">2 5 19 35 36 14 41 42 14 41 42 24 45 46 24 45 46 25 47 48 25 47 48 9 28 9 28 29 30 29 30 10 12 10 12 10 12 11 13 11 13 11 13 29 30 29 30 1 2 1 2 1 2 15 31 15 31 17 33 17 33 16 32 16 32 18 34 18 34 20 37 20 37 21 38 21 38 20 39 20 39 21 40 21 40 3 41 42 3 41 42 3 41 42 17 43 17 43 18 44 18 44 15 43 15 43 16 44 16 44 26 49 50 26 49 50 26 49 50 27 51 52 27 51 52 27 51 52 27 53 54 27 53 54 27 53 54 26 55 56 26 55 56 26 55 56 25 55 56 25 55 56 25 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">1.343 -179.432 86.0129 -36.123 -154.1806 -138.5975 -19.3797 99.555 82.8931 -157.8891 -38.9543 -173.2938 -50.5137 65.3917 -36.5928 86.1873 -157.9073 95.4321 -141.4371 -26.9972 -40.8544 82.2765 -163.2837 144.405 0.3284 2.5033 -141.5733 -2.3716 -150.2325 143.8251 -4.0358 137.5473 -45.2135 70.0075 -112.7534 -78.2649 98.9742 78.6895 -103.9322 148.5504 -34.0713 -63.9181 113.4601 -140.9053 0.2079 4.9968 146.11 -124.188 55.0053 167.382 -13.4247 20.2357 -160.5711 177.5345 -2.1918 0.2119 -179.5144 -177.4449 2.7201 -0.1937 179.9713 177.7863 -1.9746 0.3317 -179.4291 -177.5091 2.8708 -0.1122 -179.7324 -0.1741 179.9183 179.5501 -0.3576 -0.3691 179.7084 179.3912 -0.5313 0.1379 -179.904 179.9725 -0.0694 -0.0701 -179.8252 179.5497 -0.2054 -176.0149 64.4865 -51.9777 -55.1035 -174.6021 68.9338 68.0082 -51.4904 -167.9546 0.1139 -179.9736 -179.9785 -0.0661 0.1813 -179.928 -179.8963 -0.0056 -0.0959 179.9917 179.9461 0.0337 0.0366 -179.8541 179.7911 -0.0995 85.9737 -154.3597 -39.1913 -39.0482 80.6183 -164.2132 -153.8511 -34.1845 80.9839 86.2919 -153.7196 -37.9724 -37.6052 82.3833 -161.8695 -152.5554 -32.5669 83.1803 -71.6874 166.0023 50.8553 169.0011 46.6908 -68.4563 52.8321 -69.4782 175.3747 -67.8719 169.6001 54.1857 172.3293 49.8013 -65.6131 56.082 -66.4459 178.1397 52.8172 175.8763 -68.6294 175.4871 -61.4538 54.0405 -69.1443 53.9148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.645834"
                                 y3="0.585291"
                                 z3="-0.467067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.780874"
                                 y3="-0.400155"
                                 z3="1.566696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.330516"
                                 y3="0.25616"
                                 z3="-0.833833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.463009"
                                 y3="0.270473"
                                 z3="0.724289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.130724"
                                 y3="1.004596"
                                 z3="0.973212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.024094"
                                 y3="0.621654"
                                 z3="2.138019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.570459"
                                 y3="1.05325"
                                 z3="0.085655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.462941"
                                 y3="-1.159237"
                                 z3="0.278912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.167918"
                                 y3="0.296951"
                                 z3="0.794713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.82027"
                                 y3="1.138812"
                                 z3="0.715319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.768291"
                                 y3="-1.535986"
                                 z3="-0.879682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.363294"
                                 y3="1.680957"
                                 z3="-1.151179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.186252"
                                 y3="-2.115704"
                                 z3="1.005492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.917214"
                                 y3="-0.009167"
                                 z3="-0.872001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.856239"
                                 y3="1.855455"
                                 z3="0.10986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.797238"
                                 y3="-2.865911"
                                 z3="-1.306303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.403243"
                                 y3="2.396135"
                                 z3="-1.75065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.210559"
                                 y3="-3.444672"
                                 z3="0.573288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.065551"
                                 y3="0.774548"
                                 z3="-0.221173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.649437"
                                 y3="2.485512"
                                 z3="-1.121517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.517664"
                                 y3="-3.82134"
                                 z3="-0.581674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.26962"
                                 y3="1.386624"
                                 z3="-1.134422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.914896"
                                 y3="-0.856121"
                                 z3="-0.029301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.725659"
                                 y3="0.952478"
                                 z3="-1.361058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.776648"
                                 y3="-0.453735"
                                 z3="1.180273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.546248"
                                 y3="0.92126"
                                 z3="-0.06496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.258097"
                                 y3="-0.301674"
                                 z3="0.814867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.070342"
                                 y3="2.061603"
                                 z3="0.667299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.539168"
                                 y3="1.405998"
                                 z3="2.689959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.695652"
                                 y3="-0.176092"
                                 z3="2.809044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.983656"
                                 y3="0.643828"
                                 z3="1.670737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.201911"
                                 y3="-0.790459"
                                 z3="-1.440655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.394014"
                                 y3="1.606091"
                                 z3="-1.643513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.727292"
                                 y3="-1.823408"
                                 z3="1.90331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.91963"
                                 y3="-1.077327"
                                 z3="-0.598638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.88193"
                                 y3="0.114474"
                                 z3="-1.969053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.827077"
                                 y3="1.921225"
                                 z3="0.598261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.256916"
                                 y3="-3.158412"
                                 z3="-2.205147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.242479"
                                 y3="2.883093"
                                 z3="-2.711223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.770332"
                                 y3="-4.187891"
                                 z3="1.138522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.925774"
                                 y3="1.85781"
                                 z3="-0.421087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.024598"
                                 y3="0.65776"
                                 z3="0.88454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.45778"
                                 y3="3.042684"
                                 z3="-1.590927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.538023"
                                 y3="-4.856774"
                                 z3="-0.915746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.243881"
                                 y3="2.177114"
                                 z3="-0.351984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.878079"
                                 y3="1.847858"
                                 z3="-2.071557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.517015"
                                 y3="-1.467831"
                                 z3="-0.739933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.084983"
                                 y3="-1.516018"
                                 z3="0.307819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.19654"
                                 y3="1.660255"
                                 z3="-2.071733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.758999"
                                 y3="-0.034385"
                                 z3="-1.863136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.673813"
                                 y3="-1.220969"
                                 z3="1.971928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.39684"
                                 y3="0.484146"
                                 z3="1.627277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.625043"
                                 y3="0.935005"
                                 z3="-0.317976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.364187"
                                 y3="1.847157"
                                 z3="0.514999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.857716"
                                 y3="-0.227691"
                                 z3="1.743682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.61085"
                                 y3="-1.219198"
                                 z3="0.303955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                        </bondArray>
                        <formula concise="C24H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3692839 0.0763879 0.0700281</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.04586 -0.04264 -0.03189 -0.02463 -0.02022 0.05517 0.07649 0.08430 0.08813 0.09105 0.09177 0.09385 0.09589 0.09976 0.10455 0.10811 0.11231 0.11715 0.12261 0.12567 0.12610 0.13258 0.13669 0.13866 0.14082 0.14390 0.14608 0.14670 0.15080 0.15206 0.15847 0.15940 0.16244 0.17046 0.17652 0.18086 0.18240 0.19079 0.19345 0.20043 0.20193 0.20497 0.21541 0.21745 0.22338 0.22669 0.22884 0.23080 0.23548 0.23778 0.23985 0.24439 0.25458 0.25739 0.26010 0.26196 0.26872 0.27380 0.27510 0.28047 0.28889 0.29183 0.29494 0.29740 0.29780 0.30158 0.30426 0.30842 0.31752 0.32246 0.32405 0.33068 0.33535 0.34205 0.34432 0.35348 0.36087 0.36494 0.36636 0.37108 0.37392 0.37711 0.37823 0.38561 0.38743 0.38842 0.38912 0.39745 0.40113 0.40255 0.40332 0.41060 0.41183 0.41439 0.41984 0.42302 0.42516 0.42928 0.43396 0.43684 0.44195 0.44602 0.46163 0.47080 0.47690 0.48228 0.48666 0.49231 0.49931 0.50506 0.50940 0.51747 0.52438 0.52597 0.52787 0.54001 0.55065 0.55502 0.56445 0.56957 0.58238 0.58586 0.59938 0.60840 0.61341 0.62327 0.62680 0.64520 0.65249 0.66101 0.68166 0.68449 0.69783 0.71187 0.73358 0.73982 0.75666 0.77091 0.78187 0.79980 0.80267 0.82031 0.83011 0.83373 0.85746 0.86276 0.87602 0.90205 0.90806 0.91539 0.92148 0.92648 0.93200 0.93687 0.94470 0.95333 0.95573 0.96909 0.97674 0.98357 0.98448 0.99082 1.00688 1.01869 1.02483 1.03380 1.03662 1.06055 1.07494 1.08472 1.09514 1.11389 1.11656 1.12783 1.13440 1.13529 1.14116 1.15759 1.16088 1.16984 1.20236 1.20726 1.20938 1.21964 1.22853 1.23171 1.24482 1.25233 1.26874 1.29778 1.30701 1.34956 1.37487 1.40122 1.41934 1.44597 1.45520 1.50100 1.52865 1.55048 1.60189 1.71662 1.80014 22.28204 22.40813 22.45936 22.47490 22.51421 22.54087 22.56308 22.57242 22.57905 22.58233 22.58667 22.59939 22.64600 22.65029 22.65159 22.67409 22.68953 22.69476 22.70197 22.70401 22.71033 22.72718 22.79185 22.82766 31.56004 41.54799 41.56916</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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">-0.4059 0.9571 -0.3940</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.0112 -154.0202 -158.5097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0471 5.8298 -0.6129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8358 -2.1732 -6.6627 -1.0471 5.8298 -0.6129</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.4845 -53.2108 8.8468 42.0712 26.2012 37.0809 52.8151 2.4183 -10.3112 -17.5197</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16314.2220 -2689.6229 -1259.2466 220.9869 107.6633 -105.6847 138.6630 -38.2866 115.5699 -3208.6517 -3020.5602 -637.1780 -87.1971 -43.3824 28.4099</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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                                 id="a1"
                                 x3="-0.771796"
                                 y3="1.090112"
                                 z3="-0.862647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.633204"
                                 y3="-0.481679"
                                 z3="0.865908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.519759"
                                 y3="0.524495"
                                 z3="-0.775759">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.476496"
                                 y3="0.339587"
                                 z3="0.575748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.146615"
                                 y3="1.171316"
                                 z3="0.524923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.850499"
                                 y3="0.875679"
                                 z3="1.858658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.713327"
                                 y3="1.042491"
                                 z3="0.040012">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.444805"
                                 y3="-1.149123"
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                                 y3="0.492899"
                                 z3="0.242163">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.938517"
                                 y3="0.924887"
                                 z3="0.745428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.379677"
                                 y3="-1.59211"
                                 z3="-1.067434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.692735"
                                 y3="1.766968"
                                 z3="-1.177496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.533586"
                                 y3="-2.114571"
                                 z3="1.310418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.094225"
                                 y3="0.515907"
                                 z3="-1.25482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.116371"
                                 y3="1.522227"
                                 z3="0.247062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.395829"
                                 y3="-2.968815"
                                 z3="-1.374319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.870865"
                                 y3="2.365881"
                                 z3="-1.679127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.554646"
                                 y3="-3.494542"
                                 z3="1.006292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.232347"
                                 y3="1.169689"
                                 z3="-0.444979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.087134"
                                 y3="2.244846"
                                 z3="-0.969246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.485471"
                                 y3="-3.92706"
                                 z3="-0.337019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.636429"
                                 y3="1.494062"
                                 z3="-0.915045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.775472"
                                 y3="-0.733878"
                                 z3="-0.027918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.032953"
                                 y3="0.856497"
                                 z3="-1.099791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.631072"
                                 y3="-0.627632"
                                 z3="1.268838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.744706"
                                 y3="0.497355"
                                 z3="0.229274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.152519"
                                 y3="-0.708407"
                                 z3="0.996322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.23408"
                                 y3="2.175698"
                                 z3="0.103877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.336666"
                                 y3="1.716191"
                                 z3="2.362114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.328617"
                                 y3="0.166714"
                                 z3="2.50867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.964749"
                                 y3="0.359073"
                                 z3="1.68439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.32014"
                                 y3="-0.854639"
                                 z3="-1.876676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.752191"
                                 y3="1.864858"
                                 z3="-1.732672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.580187"
                                 y3="-1.787956"
                                 z3="2.355484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.071421"
                                 y3="-0.575374"
                                 z3="-1.092483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.191915"
                                 y3="0.741159"
                                 z3="-2.327471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.055508"
                                 y3="1.424255"
                                 z3="0.803424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.340052"
                                 y3="-3.295781"
                                 z3="-2.418898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.839201"
                                 y3="2.924528"
                                 z3="-2.621449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.620811"
                                 y3="-4.229839"
                                 z3="1.816238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.284835"
                                 y3="2.242014"
                                 z3="-0.707781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.986723"
                                 y3="1.109831"
                                 z3="0.640462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.00098"
                                 y3="2.708594"
                                 z3="-1.357269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.499329"
                                 y3="-4.996971"
                                 z3="-0.573704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.696142"
                                 y3="2.18691"
                                 z3="-0.035995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.407775"
                                 y3="2.128602"
                                 z3="-1.795055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.264368"
                                 y3="-1.469096"
                                 z3="-0.699783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.786112"
                                 y3="-1.157962"
                                 z3="0.225477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.663558"
                                 y3="1.590857"
                                 z3="-1.638704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.954862"
                                 y3="-0.030206"
                                 z3="-1.759188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.349612"
                                 y3="-1.466018"
                                 z3="1.936908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.380216"
                                 y3="0.30455"
                                 z3="1.815836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.814169"
                                 y3="0.289717"
                                 z3="0.022893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.722329"
                                 y3="1.392991"
                                 z3="0.884941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.695789"
                                 y3="-0.81638"
                                 z3="1.956732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.348408"
                                 y3="-1.637298"
                                 z3="0.419954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3674037 0.0733568 0.0666055</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= 306 306 306 307 307 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 24310 NPrTT= 122919 LenC2= 18954 LenP2D= 57014.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 9.25D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56.</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">-1135.08109190545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.25101355135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169921645900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.41529444254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164280891191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21072981205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.204564630494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.43435454017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.223624728124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56633842020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131983880025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56767642095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001338000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56825333436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000576913410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56830649630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053161948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56831228248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005786178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56838319216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070909678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839035851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007166346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56838835250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002006004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839072795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002375446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839077485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839077705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839077739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56839077744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1135.56839078</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">1.130751034391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.377906762902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.743845482235e+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=      345350 IEndB=      345350 NGot=   402653184 MDV=   402432387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432387 LenY=   402324362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.59697205e-01 3.76555293e-01 -1.54996082e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014814597 0.011872275 -0.012977523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027743224 -0.042405042 0.049546787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468849 0.010556433 0.014563686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455294 0.002208304 0.002098010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004977267 0.006893056 0.002854527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220462 -0.000798240 0.012489527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007155860 0.000963499 0.005542913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004916842 0.004706653 0.005888960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027714825 0.033642689 -0.033447171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896993 -0.001839256 0.003085858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003273556 0.003508359 -0.005348090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003646729 -0.000166095 -0.003545887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002533364 -0.000296389 0.002759476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000257109 0.004467496 -0.004334255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009208736 -0.000199057 0.005025206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004405196 -0.002225015 -0.008401907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002131669 0.003973591 -0.009391802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006169837 -0.005977536 0.005908872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708253 -0.006971710 -0.009015810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007876879 0.005375501 -0.004780090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111038 -0.009910660 -0.003699139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007736583 -0.003371124 -0.015428511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005065737 -0.008114835 -0.010192787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623896 0.003632618 -0.005710026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591484 -0.004548856 0.006680343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010177555 -0.000122776 0.000020894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006810308 0.000510551 0.007678051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003995453 -0.004721791 0.000803336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019681 0.006205614 -0.002410543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004416297 -0.003850688 -0.003476241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054244 -0.001965217 0.004887606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780974 0.001728183 -0.001208306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004236291 0.000094611 -0.001054107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001826806 0.001946498 0.004644878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335863 -0.001379998 0.000415871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008556988 -0.001958479 0.002439504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004540504 0.000544393 0.002113699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002480712 -0.001562130 -0.004050432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511025 0.002362498 -0.004275336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506718 -0.003642357 0.002462931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058913 -0.003646490 -0.004044715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753397 -0.001566322 -0.001295211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003886274 0.002817959 -0.002176192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054538 -0.005100815 -0.001502576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000858909 0.000579041 0.002433155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745722 0.001201890 0.004099444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000717470 -0.000548956 0.006203309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000808443 0.004461635 -0.003145324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780772 0.001214423 0.000980793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000528258 0.000833623 -0.000474906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413524 -0.001131521 -0.000148870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001175988 0.001837492 0.000345032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874624 -0.000883872 0.000309813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462371 0.001066711 -0.000184423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859587 0.000791662 0.000513772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104292 -0.001092028 -0.001076075</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049546787</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008353199</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">-1135.58578160315</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580132850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019725353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580120832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000120177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580140674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580142225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580142877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580142901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58580142896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</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">-1135.58580143</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129694129275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.304276478745e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.707766338058e+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=      345350 IEndB=      345350 NGot=   402653184 MDV=   402432387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402432387 LenY=   402324362</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="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-18.796882 -18.751052 -13.978333 -10.020829 -9.941088 -9.937448 -9.922996 -9.918906 -9.916597 -9.914013 -9.912938 -9.908737 -9.907868 -9.907674 -9.907630 -9.907130 -9.905865 -9.905358 -9.901664 -9.901494 -9.901224 -9.900191 -9.899224 -9.888799 -9.886881 -9.885525 -9.883598 -0.996160 -0.920103 -0.828386 -0.815175 -0.772265 -0.765947 -0.720817 -0.690864 -0.686449 -0.677666 -0.675426 -0.671422 -0.668815 -0.623453 -0.593319 -0.587727 -0.575128 -0.553832 -0.543761 -0.540551 -0.535842 -0.506426 -0.499547 -0.487935 -0.485060 -0.476859 -0.462985 -0.444715 -0.434658 -0.432312 -0.424423 -0.406800 -0.405039 -0.403536 -0.398578 -0.394772 -0.389084 -0.387844 -0.381165 -0.374373 -0.371653 -0.368200 -0.363659 -0.359294 -0.353880 -0.350800 -0.339157 -0.330284 -0.328946 -0.324581 -0.317132 -0.314477 -0.310092 -0.307728 -0.298452 -0.297339 -0.294585 -0.291471 -0.283255 -0.276233 -0.274224 -0.268269 -0.264491 -0.259161 -0.247355 -0.229090 -0.227436 -0.222638 -0.217134 -0.208592 -0.148707 -0.051844 -0.043482 -0.037176 -0.030085 -0.025967 0.049489 0.082426 0.086866 0.087870 0.089136 0.091818 0.094370 0.096620 0.097981 0.103772 0.106343 0.113396 0.116551 0.120989 0.126807 0.127645 0.130122 0.132240 0.136625 0.138992 0.139767 0.142842 0.143598 0.147178 0.150458 0.151426 0.158842 0.166124 0.168914 0.171304 0.175395 0.179541 0.181197 0.194066 0.196045 0.201319 0.204230 0.206063 0.211759 0.214729 0.216771 0.219472 0.223224 0.225864 0.228651 0.236859 0.239720 0.243034 0.252474 0.255903 0.257730 0.260203 0.268787 0.271583 0.274978 0.283082 0.288781 0.294257 0.295481 0.297247 0.307378 0.310242 0.313645 0.314836 0.322440 0.325769 0.328005 0.332510 0.336370 0.342111 0.345420 0.352603 0.356927 0.359400 0.362217 0.365730 0.367633 0.376547 0.377445 0.384542 0.385598 0.390467 0.394092 0.394460 0.395951 0.400646 0.402381 0.406577 0.409806 0.413879 0.415390 0.419190 0.426815 0.428894 0.429956 0.433711 0.444606 0.450260 0.460145 0.460365 0.470240 0.478686 0.483529 0.485717 0.488306 0.497877 0.502221 0.503638 0.512805 0.522003 0.528943 0.532751 0.541729 0.544508 0.564527 0.576116 0.583272 0.596330 0.600726 0.611152 0.615694 0.621723 0.626611 0.635841 0.638144 0.655209 0.683291 0.695874 0.707468 0.724817 0.730739 0.744566 0.758709 0.766479 0.795333 0.799184 0.812518 0.818275 0.834351 0.857237 0.861065 0.866778 0.893598 0.902579 0.909315 0.916096 0.921396 0.926361 0.931139 0.943027 0.948479 0.961565 0.964185 0.973617 0.975951 0.984439 1.001239 1.008075 1.009705 1.021788 1.028437 1.034059 1.054297 1.069153 1.087903 1.095612 1.110345 1.116142 1.120876 1.122463 1.133856 1.141717 1.147657 1.159397 1.175683 1.184800 1.196715 1.201759 1.210272 1.217176 1.233364 1.237513 1.259977 1.267865 1.284052 1.293603 1.314289 1.362259 1.392520 1.398722 1.446299 1.452476 1.493376 1.506189 1.525132 1.578913 1.739122 1.784781 22.281802 22.402903 22.433172 22.472640 22.513723 22.538160 22.557938 22.564723 22.576793 22.583359 22.586959 22.591723 22.638983 22.640155 22.649446 22.666889 22.683471 22.685123 22.691875 22.695511 22.697062 22.701326 22.773378 22.799551 31.552424 41.531970 41.574295</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">29.115691 29.116859 22.049338 15.956613 15.958060 15.956173 15.954501 15.954445 15.957704 15.954412 15.959084 15.955721 15.955717 15.955570 15.958711 15.956331 15.954465 15.954439 15.955796 15.955276 15.956401 15.954522 15.954208 15.957943 15.958621 15.958573 15.957998 2.478537 2.803021 1.714170 1.468124 1.496641 1.500161 1.365072 1.592727 1.421896 1.592818 1.602835 1.632207 1.614283 1.596271 1.435763 1.571683 1.504539 1.451909 1.481984 1.491655 1.497412 1.383646 1.263304 1.407770 1.393104 1.130304 1.172353 1.165423 1.106692 1.185562 1.328465 1.401960 1.501225 1.282645 1.270810 1.363434 1.381590 1.602176 1.259017 1.190469 1.167375 1.196853 1.251412 1.361606 1.147257 1.228717 1.295178 1.175229 1.095700 1.280701 1.103271 1.338290 1.372126 1.315900 1.415884 1.446859 1.456856 1.525443 1.459795 1.364378 1.132248 1.362441 1.317393 1.521806 2.265680 1.647669 1.177840 1.343923 1.653210 1.359075 1.730122 1.781982 1.449595 1.665287 1.491281 1.513197 1.976001 1.442756 1.246155 1.324228 1.311880 1.319421 1.234692 1.357955 1.224282 1.041078 1.221976 1.113595 1.363367 1.170000 1.402597 1.343581 1.293606 1.255349 1.173808 1.215021 1.172921 1.257732 1.373646 1.180186 1.273868 1.476114 1.296906 1.422551 1.275334 1.289557 1.321382 1.378908 1.318061 1.622644 1.336743 1.326547 1.300472 1.186907 1.305631 1.247047 1.455166 1.498717 1.293516 1.158355 1.655478 1.316673 1.178135 1.495113 1.293305 1.332624 1.356542 1.454480 1.304641 1.348869 1.281824 1.312945 1.502996 1.370110 1.339452 1.389692 1.514016 1.468332 1.617913 1.575599 1.553921 1.671735 1.533187 1.354417 1.676902 1.756447 1.620967 1.668166 1.541834 1.683679 1.839129 2.092972 1.729133 1.884881 2.015560 1.954664 1.692814 1.700366 1.913038 1.922089 2.232446 1.710451 2.018824 1.905069 2.033151 2.162915 1.900250 1.829956 1.994199 2.084872 1.926115 2.279522 1.963105 2.207156 2.188468 2.222737 2.211978 1.819680 2.136016 2.290491 2.002075 2.422162 2.061849 2.054546 2.469495 1.965102 1.897540 2.211393 1.838328 1.987270 1.792484 1.991016 1.740681 1.774637 2.066140 2.072003 2.107693 2.700982 2.863781 2.557452 2.234617 2.041426 2.263327 1.875424 2.496769 2.904258 2.438214 2.239699 2.268107 2.463651 2.397748 2.390287 2.445939 2.611067 2.662191 2.804140 2.511779 2.543522 2.680055 2.784024 2.842408 2.751969 2.881113 2.868375 2.845032 2.968796 2.938157 2.873682 2.982947 2.826481 2.973213 3.044604 2.962787 2.934353 3.016115 2.907760 3.006382 2.975845 3.012478 3.071744 2.830048 2.651847 2.614758 2.647909 2.632767 2.695122 2.708218 2.700837 2.661328 2.633988 2.785838 2.614537 2.746176 2.784757 2.739448 2.693448 2.793396 2.805781 2.746783 2.657184 2.717035 2.849411 3.072461 2.841351 2.867787 2.925122 2.933350 2.929908 3.163467 2.944822 2.970436 3.840216 5.043374 5.316669 57.412748 57.405439 57.407354 57.415763 57.409301 57.412286 57.406395 57.406070 57.408115 57.405949 57.400543 57.403307 57.389238 57.396017 57.385863 57.386736 57.380199 57.396426 57.397088 57.391468 57.385951 57.391058 57.381136 57.386499 80.071748 105.847672 105.839683</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.129694129275D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13107.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T00:15:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="328">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.272870 -0.244485 -0.071965 0.021734 -0.357823 -0.604287 0.481652 0.477713 0.238723 -0.414456 -0.403650 -0.431029 -0.415496 -0.308509 -0.225726 -0.229766 -0.239128 -0.231357 -0.377996 -0.240270 -0.242124 -0.367178 -0.412711 -0.392533 -0.369055 -0.403066 -0.410556 0.287893 0.250066 0.267195 0.236148 0.231869 0.250683 0.230830 0.235267 0.232756 0.225239 0.223233 0.226539 0.222987 0.226449 0.228801 0.228738 0.226137 0.174221 0.210521 0.206751 0.223932 0.197501 0.210352 0.200039 0.201640 0.199481 0.194871 0.201334 0.194742</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.40876289e-02 4.08771611e-01 -2.26239744e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1883 1.0390 -0.0575</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0575</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.6283 -154.8002 -153.7647</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3031 1.9587 -1.8365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4361 -3.7358 -2.7003 0.3031 1.9587 -1.8365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.9376 -63.8384 28.9731 32.2796 38.7165 22.6740 53.2160 -8.9578 -1.9802 -13.5209</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17086.5689 -2748.0003 -1171.0572 258.8149 129.5540 -136.6756 176.6024 50.9796 179.5661 -3436.3661 -3152.5267 -619.2049 -51.1088 -17.8142 -1.7349</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1135.5858014</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216120</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H29NO2)]</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="-0.7718"
                        y3="1.09011"
                        z3="-0.86265"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6332"
                        y3="-0.48168"
                        z3="0.86591"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-4.51976"
                        y3="0.5245"
                        z3="-0.77576"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.4765"
                        y3="0.33959"
                        z3="0.57575"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.14662"
                        y3="1.17132"
                        z3="0.52492"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8505"
                        y3="0.87568"
                        z3="1.85866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.71333"
                        y3="1.04249"
                        z3="0.04001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.44481"
                        y3="-1.14912"
                        z3="0.27908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14696"
                        y3="0.4929"
                        z3="0.24216"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.93852"
                        y3="0.92489"
                        z3="0.74543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37968"
                        y3="-1.59211"
                        z3="-1.06743"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.69274"
                        y3="1.76697"
                        z3="-1.1775"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.53359"
                        y3="-2.11457"
                        z3="1.31042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.09423"
                        y3="0.51591"
                        z3="-1.25482"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.11637"
                        y3="1.52223"
                        z3="0.24706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.39583"
                        y3="-2.96882"
                        z3="-1.37432"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.87087"
                        y3="2.36588"
                        z3="-1.67913"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.55465"
                        y3="-3.49454"
                        z3="1.00629"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.23235"
                        y3="1.16969"
                        z3="-0.44498"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.08713"
                        y3="2.24485"
                        z3="-0.96925"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.48547"
                        y3="-3.92706"
                        z3="-0.33702"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.63643"
                        y3="1.49406"
                        z3="-0.91505"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.77547"
                        y3="-0.73388"
                        z3="-0.02792"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.03295"
                        y3="0.8565"
                        z3="-1.09979"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.63107"
                        y3="-0.62763"
                        z3="1.26884"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.74471"
                        y3="0.49736"
                        z3="0.22927"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.15252"
                        y3="-0.70841"
                        z3="0.99632"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.23408"
                        y3="2.1757"
                        z3="0.10388"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.33667"
                        y3="1.71619"
                        z3="2.36211"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.32862"
                        y3="0.16671"
                        z3="2.50867"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.96475"
                        y3="0.35907"
                        z3="1.68439"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.32014"
                        y3="-0.85464"
                        z3="-1.87668"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.75219"
                        y3="1.86486"
                        z3="-1.73267"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.58019"
                        y3="-1.78796"
                        z3="2.35548"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.07142"
                        y3="-0.57537"
                        z3="-1.09248"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.19192"
                        y3="0.74116"
                        z3="-2.32747"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.05551"
                        y3="1.42426"
                        z3="0.80342"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.34005"
                        y3="-3.29578"
                        z3="-2.4189"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.8392"
                        y3="2.92453"
                        z3="-2.62145"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.62081"
                        y3="-4.22984"
                        z3="1.81624"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.28484"
                        y3="2.24201"
                        z3="-0.70778"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.98672"
                        y3="1.10983"
                        z3="0.64046"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.00098"
                        y3="2.70859"
                        z3="-1.35727"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.49933"
                        y3="-4.99697"
                        z3="-0.5737"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.69614"
                        y3="2.18691"
                        z3="-0.0360"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.40777"
                        y3="2.1286"
                        z3="-1.79506"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.26437"
                        y3="-1.4691"
                        z3="-0.69978"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.78611"
                        y3="-1.15796"
                        z3="0.22548"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.66356"
                        y3="1.59086"
                        z3="-1.6387"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.95486"
                        y3="-0.03021"
                        z3="-1.75919"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.34961"
                        y3="-1.46602"
                        z3="1.93691"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.38022"
                        y3="0.30455"
                        z3="1.81584"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-8.81417"
                        y3="0.28972"
                        z3="0.02289"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.72233"
                        y3="1.39299"
                        z3="0.88494"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-7.69579"
                        y3="-0.81638"
                        z3="1.95673"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-7.34841"
                        y3="-1.6373"
                        z3="0.41995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
               </bondArray>
               <formula concise="C24H29NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</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/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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-1293.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=000216120-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216120</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000412 0.000083 0.124781 0.023165</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.899288e-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">2331.2302054332</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">764</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">C24H29NO2</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="-0.514139"
                                 y3="-1.191001"
                                 z3="0.539565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.389156"
                                 y3="0.739844"
                                 z3="-0.777194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.263367"
                                 y3="-0.631447"
                                 z3="0.609462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.723521"
                                 y3="-0.117431"
                                 z3="-0.704892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.395147"
                                 y3="-0.942018"
                                 z3="-0.840609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.089774"
                                 y3="-0.342512"
                                 z3="-2.073406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.964836"
                                 y3="-0.922034"
                                 z3="-0.354765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.691755"
                                 y3="1.261484"
                                 z3="-0.070181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.102543"
                                 y3="-0.351603"
                                 z3="-0.400009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.185164"
                                 y3="-0.640201"
                                 z3="-1.021026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.634942"
                                 y3="1.379243"
                                 z3="1.342788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.953303"
                                 y3="-1.909666"
                                 z3="0.661142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.772379"
                                 y3="2.440421"
                                 z3="-0.849436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.834727"
                                 y3="-0.727453"
                                 z3="1.062538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.367111"
                                 y3="-1.333615"
                                 z3="-0.682351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.651239"
                                 y3="2.646984"
                                 z3="1.961112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.13555"
                                 y3="-2.605368"
                                 z3="1.002626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.793561"
                                 y3="3.711994"
                                 z3="-0.233066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.977292"
                                 y3="-1.178408"
                                 z3="0.129917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.346923"
                                 y3="-2.319186"
                                 z3="0.332874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.732694"
                                 y3="3.820303"
                                 z3="1.17438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.37776"
                                 y3="-1.610042"
                                 z3="0.526444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.525754"
                                 y3="0.765525"
                                 z3="0.176124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.773902"
                                 y3="-1.036879"
                                 z3="0.862852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.389779"
                                 y3="0.961078"
                                 z3="-1.104554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.494936"
                                 y3="-0.380758"
                                 z3="-0.341974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.909497"
                                 y3="0.971942"
                                 z3="-0.811414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.486776"
                                 y3="-2.016494"
                                 z3="-0.665053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.573747"
                                 y3="-1.041618"
                                 z3="-2.76138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.562626"
                                 y3="0.496595"
                                 z3="-2.537648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.204399"
                                 y3="0.128398"
                                 z3="-1.802927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.581778"
                                 y3="0.473737"
                                 z3="1.958834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.016593"
                                 y3="-2.136593"
                                 z3="1.184118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.812503"
                                 y3="2.365742"
                                 z3="-1.942059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.814495"
                                 y3="0.371738"
                                 z3="1.158123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.9250"
                                 y3="-1.196088"
                                 z3="2.054049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.302407"
                                 y3="-1.106337"
                                 z3="-1.206452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.601935"
                                 y3="2.722091"
                                 z3="3.053399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.110895"
                                 y3="-3.367792"
                                 z3="1.789493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.853351"
                                 y3="4.615568"
                                 z3="-0.850343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.026568"
                                 y3="-2.282594"
                                 z3="0.136632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.738946"
                                 y3="-0.867241"
                                 z3="-0.913377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.263954"
                                 y3="-2.857782"
                                 z3="0.596893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.746653"
                                 y3="4.805957"
                                 z3="1.653143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.442345"
                                 y3="-2.079812"
                                 z3="-0.489173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.142412"
                                 y3="-2.431054"
                                 z3="1.233475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.011195"
                                 y3="1.323075"
                                 z3="1.003439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.538676"
                                 y3="1.239725"
                                 z3="0.022169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.399916"
                                 y3="-1.878179"
                                 z3="1.220196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.69266"
                                 y3="-0.327465"
                                 z3="1.709773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.1139"
                                 y3="1.932568"
                                 z3="-1.561202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.141275"
                                 y3="0.182255"
                                 z3="-1.85474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.563292"
                                 y3="-0.229838"
                                 z3="-0.086443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.475675"
                                 y3="-1.099439"
                                 z3="-1.18796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.459265"
                                 y3="1.298584"
                                 z3="-1.717089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.102836"
                                 y3="1.740896"
                                 z3="-0.033764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a26 a53" order="S"/>
                           <bond atomRefs2="a27 a56" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                        </bondArray>
                        <formula concise="C24H29NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.26229999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3674037 0.0733568 0.0666055</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= 24310 NPrTT= 122919 LenC2= 18954 LenP2D= 57014.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 328 RedAO= T EigKep= 9.25D-04 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 304 304 305 305 305 MxSgAt= 56 MxSgA2= 56.</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">-1135.11478188951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.27038513237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155603242858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.36187039981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091485267435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.49428149129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.867588908514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.50548001808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.011198526786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.56414589894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058665880860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58483068908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020684790146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58533965217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000508963085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58544826299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108610821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58548807623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039813238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581210745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000324031217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581865116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006543718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581434086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004310309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581968343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005342570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581990173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581990438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581990480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581990485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1135.58581990489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1135.58581990</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">1.129694220508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.304276460779e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.707766214934e+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=      345898 IEndB=      345898 NGot=   402653184 MDV=   402431839</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431839 LenY=   402323814</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=111111</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= 402652292 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= 640000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.05D+02 7.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.38D+02 2.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.28D-01 4.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.46D-04 7.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.07D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.33D-12 1.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.53D-15 2.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 782 with 171 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 264.41 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">307.912 -14.556 262.735 -9.325 -17.143 222.593</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.641 -20.055 486.448 -28.149 -63.926 446.507</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">PT11646.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T01:04:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.79689 -18.75108 -13.97832 -10.02085 -9.94109 -9.93746 -9.92302 -9.91890 -9.91660 -9.91400 -9.91293 -9.90875 -9.90786 -9.90767 -9.90762 -9.90713 -9.90586 -9.90535 -9.90166 -9.90149 -9.90122 -9.90018 -9.89921 -9.88880 -9.88689 -9.88553 -9.88358 -0.99617 -0.92011 -0.82838 -0.81518 -0.77226 -0.76595 -0.72082 -0.69087 -0.68645 -0.67767 -0.67543 -0.67142 -0.66881 -0.62346 -0.59332 -0.58773 -0.57513 -0.55383 -0.54376 -0.54055 -0.53584 -0.50643 -0.49955 -0.48793 -0.48506 -0.47686 -0.46299 -0.44472 -0.43465 -0.43231 -0.42442 -0.40680 -0.40504 -0.40354 -0.39858 -0.39477 -0.38908 -0.38785 -0.38117 -0.37438 -0.37166 -0.36820 -0.36367 -0.35930 -0.35388 -0.35080 -0.33916 -0.33028 -0.32894 -0.32458 -0.31712 -0.31447 -0.31009 -0.30773 -0.29845 -0.29734 -0.29459 -0.29147 -0.28326 -0.27623 -0.27422 -0.26827 -0.26449 -0.25917 -0.24736 -0.22910 -0.22743 -0.22264 -0.21714 -0.20859 -0.14870</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.05185 -0.04348 -0.03718 -0.03008 -0.02596 0.04949 0.08243 0.08687 0.08787 0.08914 0.09183 0.09438 0.09663 0.09799 0.10378 0.10635 0.11340 0.11654 0.12099 0.12681 0.12764 0.13012 0.13225 0.13663 0.13899 0.13977 0.14284 0.14359 0.14718 0.15044 0.15143 0.15886 0.16612 0.16891 0.17131 0.17539 0.17954 0.18120 0.19406 0.19605 0.20132 0.20423 0.20606 0.21177 0.21471 0.21678 0.21947 0.22325 0.22588 0.22866 0.23686 0.23974 0.24304 0.25250 0.25592 0.25774 0.26021 0.26879 0.27162 0.27499 0.28310 0.28880 0.29426 0.29549 0.29729 0.30737 0.31026 0.31364 0.31483 0.32244 0.32577 0.32801 0.33251 0.33639 0.34210 0.34544 0.35261 0.35692 0.35939 0.36222 0.36572 0.36764 0.37655 0.37745 0.38454 0.38560 0.39046 0.39413 0.39446 0.39596 0.40069 0.40241 0.40657 0.40981 0.41390 0.41541 0.41922 0.42682 0.42890 0.42996 0.43373 0.44459 0.45022 0.46013 0.46037 0.47024 0.47869 0.48352 0.48573 0.48830 0.49787 0.50223 0.50363 0.51281 0.52200 0.52893 0.53273 0.54174 0.54450 0.56451 0.57612 0.58326 0.59634 0.60070 0.61114 0.61570 0.62172 0.62659 0.63580 0.63814 0.65514 0.68324 0.69583 0.70745 0.72482 0.73072 0.74454 0.75865 0.76647 0.79532 0.79917 0.81251 0.81825 0.83436 0.85722 0.86106 0.86676 0.89362 0.90263 0.90932 0.91610 0.92140 0.92636 0.93116 0.94302 0.94849 0.96155 0.96419 0.97363 0.97595 0.98442 1.00123 1.00806 1.00968 1.02178 1.02843 1.03406 1.05429 1.06915 1.08795 1.09561 1.11035 1.11615 1.12089 1.12248 1.13387 1.14172 1.14766 1.15941 1.17567 1.18479 1.19671 1.20176 1.21028 1.21717 1.23338 1.23753 1.25999 1.26786 1.28406 1.29360 1.31430 1.36228 1.39253 1.39873 1.44631 1.45248 1.49337 1.50618 1.52512 1.57893 1.73913 1.78479 22.28180 22.40291 22.43316 22.47264 22.51372 22.53816 22.55795 22.56473 22.57680 22.58335 22.58696 22.59173 22.63899 22.64016 22.64945 22.66688 22.68347 22.68513 22.69188 22.69551 22.69706 22.70133 22.77338 22.79956 31.55244 41.53196 41.57428</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.272812 -0.244424 -0.072156 0.021170 -0.357837 -0.604130 0.481861 0.478249 0.238550 -0.414623 -0.403785 -0.430837 -0.415560 -0.308427 -0.225774 -0.229849 -0.239112 -0.231343 -0.378028 -0.240249 -0.242112 -0.367012 -0.412288 -0.392779 -0.369071 -0.403086 -0.410612 0.287875 0.250067 0.267178 0.236147 0.231871 0.250685 0.230795 0.235254 0.232746 0.225239 0.223275 0.226537 0.222987 0.226451 0.228790 0.228718 0.226123 0.174211 0.210497 0.206659 0.223888 0.197539 0.210419 0.200016 0.201630 0.199516 0.194910 0.201331 0.194724</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.272812 -0.244424 -0.072156 0.021170 -0.069962 -0.086886 0.481861 0.478249 0.238550 -0.178476 -0.171914 -0.180153 -0.184766 0.159573 -0.000535 -0.006574 -0.012575 -0.008356 0.077213 -0.011531 -0.015989 0.017696 0.018260 0.015179 0.032575 -0.008660 -0.014556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.34691802e-02 -4.03043858e-01 -7.25367161e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07911698e+02 -1.45555072e+01 2.62734915e+02 -9.32511707e+00 -1.71429147e+01 2.22593109e+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">-5.1283 -4.4034 -0.0009 0.0000 0.0007 9.7755 10.2915 14.7576 23.7891</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="162">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="162">9.1678 14.6991 23.7080 25.3209 37.5591 38.9233 45.8842 56.9955 69.3088 85.8793 96.6963 155.7895 157.8493 167.3193 180.0011 223.5365 235.9786 247.2151 256.3609 268.5313 289.1908 311.6817 327.6456 349.5965 368.5546 381.0980 393.8329 402.7881 404.2488 427.2319 445.2217 472.9093 487.4009 532.3878 548.3194 570.0915 590.2580 615.4412 617.1219 648.1797 677.7974 700.9926 707.8952 711.0780 727.0123 756.9939 774.7700 779.4158 801.5135 808.2186 819.6983 829.3638 835.4525 850.4199 854.1122 854.6610 866.5150 891.7749 921.8437 926.4625 945.9233 956.9270 973.3679 976.3819 979.0473 983.3257 986.9904 990.0353 991.0708 993.3824 993.9955 997.8680 1021.3935 1027.3192 1035.4133 1058.4387 1063.3512 1080.2944 1082.0849 1083.8538 1096.8728 1102.7955 1103.8128 1118.7426 1129.0106 1137.2508 1143.2848 1160.9583 1172.1047 1172.6720 1182.2971 1187.6821 1191.6579 1202.0347 1229.7466 1240.2241 1268.3798 1270.6977 1278.9036 1302.6458 1303.7652 1307.9941 1314.5061 1319.6612 1326.8831 1334.8401 1338.5987 1346.6891 1356.0041 1361.8688 1368.5039 1373.0122 1378.1340 1387.3950 1397.1041 1432.3585 1435.0720 1447.5173 1451.8900 1455.2294 1460.4075 1462.6655 1466.7492 1474.3478 1483.1206 1486.3107 1488.2806 1493.8254 1587.6486 1590.8853 1610.0936 1613.3082 1630.3419 2839.1906 2912.6760 2955.4697 2959.6933 2960.8804 2968.3462 2972.9464 2989.8661 3014.3913 3019.5511 3030.0468 3035.5328 3036.9065 3041.6534 3043.1134 3102.2679 3119.7815 3120.5385 3123.1073 3124.6326 3126.2820 3135.7433 3137.9892 3145.5653 3147.4996 3162.4300 3162.7442 3163.0961 3208.1746</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="162">4.6575 4.8958 3.6746 3.7824 3.8024 4.0255 4.7391 4.5836 4.3006 5.2684 3.8915 2.6957 4.8170 3.0509 3.6576 3.8543 3.9244 2.1855 3.6046 3.8086 3.4541 2.7677 3.1664 3.3937 3.8079 3.0155 2.6953 2.8434 2.8374 2.5631 3.2022 3.4513 1.5462 2.9736 3.2761 4.1385 4.5664 6.4316 6.3617 3.5919 5.9146 1.8383 1.6338 2.8933 4.3904 1.9511 1.7649 1.6656 3.0945 1.5492 2.0586 2.3028 2.0463 1.2622 1.3431 1.4971 4.6335 5.2625 1.4276 1.5321 2.0302 2.1699 1.5560 1.6380 1.5125 1.6826 2.6004 2.9197 4.4299 2.4580 1.3989 1.7853 2.4452 2.3095 2.2294 2.8460 1.7139 1.5923 1.5057 1.8611 2.2792 1.4996 2.1928 2.2118 1.8341 1.6008 1.9463 1.7062 1.0521 1.0512 1.6509 1.1126 1.1152 1.3114 1.1621 1.4468 2.4868 1.2417 1.2352 2.7642 1.2925 1.2232 1.3764 1.3577 1.3997 1.3336 1.4377 1.3302 1.4294 1.3927 1.3789 4.8777 6.6318 2.1439 1.4856 2.2162 2.1704 1.0955 1.2858 1.0855 1.0846 1.0841 1.0895 1.0858 2.3567 2.3542 1.0824 1.0827 6.1075 6.1316 6.1022 6.1229 9.4854 1.0720 1.0685 1.0598 1.0645 1.0670 1.0618 1.0746 1.0762 1.0942 1.1006 1.1021 1.0931 1.0722 1.0924 1.0887 1.0556 1.0848 1.0843 1.0876 1.1080 1.0872 1.0919 1.0919 1.0964 1.0964 1.0910 1.1011 1.1010 1.1160</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="162">0.0002 0.0006 0.0012 0.0014 0.0032 0.0036 0.0059 0.0088 0.0122 0.0229 0.0214 0.0385 0.0707 0.0503 0.0698 0.1135 0.1288 0.0787 0.1396 0.1618 0.1702 0.1584 0.2003 0.2444 0.3048 0.2580 0.2463 0.2718 0.2732 0.2756 0.3740 0.4548 0.2164 0.4966 0.5803 0.7925 0.9374 1.4353 1.4275 0.8891 1.6009 0.5322 0.4824 0.8619 1.3672 0.6587 0.6242 0.5962 1.1713 0.5962 0.8149 0.9332 0.8415 0.5378 0.5773 0.6443 2.0498 2.4658 0.7148 0.7748 1.0703 1.1707 0.8686 0.9200 0.8542 0.9586 1.4925 1.6861 2.5636 1.4291 0.8144 1.0474 1.5030 1.4361 1.4082 1.8785 1.1418 1.0949 1.0388 1.2881 1.6157 1.0745 1.5741 1.6310 1.3774 1.2198 1.4989 1.3549 0.8516 0.8517 1.3597 0.9247 0.9330 1.1164 1.0354 1.3112 2.3572 1.1813 1.1903 2.7636 1.2944 1.2330 1.4013 1.3931 1.4520 1.4000 1.5178 1.4214 1.5486 1.5218 1.5215 5.4177 7.4210 2.4314 1.7085 2.6790 2.6335 1.3524 1.5970 1.3544 1.3629 1.3665 1.3810 1.3905 3.0543 3.0641 1.4126 1.4236 9.0703 9.1433 9.3204 9.3895 14.8546 5.0914 5.3410 5.4541 5.4942 5.5115 5.5120 5.5957 5.6683 5.8578 5.9122 5.9617 5.9347 5.8260 5.9543 5.9402 5.9855 6.2211 6.2209 6.2501 6.3735 6.2607 6.3256 6.3351 6.3916 6.3996 6.4284 6.4893 6.4905 6.7676</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="162">0.1187 0.2573 0.1620 0.0350 0.0603 0.0209 0.2835 0.2396 0.8875 0.8305 0.4590 2.5726 0.9733 0.8520 1.9241 2.1070 0.1510 0.9787 1.1836 0.9763 9.0314 5.3873 5.1803 7.3728 1.2283 2.5650 8.4657 0.4359 0.2669 11.6618 1.1463 4.3690 1.3394 4.4289 29.9163 0.4770 10.2525 0.0384 0.3300 4.8908 2.1512 33.3743 80.1443 0.9502 12.1167 36.5740 14.9104 22.1355 5.5856 5.6055 4.5567 5.2364 1.7396 0.3240 4.9068 1.0637 53.6501 51.6054 0.8408 2.3929 22.5110 5.3156 10.6623 10.4227 3.1702 7.9797 1.4594 0.7901 1.0545 5.1319 0.6387 1.7138 14.5003 4.7931 14.7104 31.8527 8.9522 11.5762 3.5634 5.3513 111.6583 17.7821 218.0183 4.4184 132.5218 8.6757 63.2854 5.5897 0.0130 0.1199 12.3163 0.5946 0.9329 3.1495 2.4731 5.1007 18.4921 16.2700 7.1237 8.9789 7.0381 0.4510 1.2206 6.6959 9.2057 5.9775 1.0047 0.2305 0.4510 2.2170 2.1098 21.3969 5.4027 114.9400 25.6367 1.0699 9.5199 7.9905 30.4953 10.1461 9.9178 2.6754 19.0368 11.8759 14.3131 15.9220 8.7535 11.7002 2.9096 1.9314 13.3924 5.5787 121.1571 93.6639 54.0219 27.6520 34.1984 32.6047 25.6817 15.1396 71.9848 72.4476 48.4598 58.6669 22.2927 38.4564 96.5949 7.9896 7.2657 7.0629 2.2178 0.0598 15.4468 0.2567 16.6834 17.9683 27.2188 46.8364 1.5529 36.2565 14.3321 5.8083</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="56">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="-0.444979"/>
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                        x3="6.087134"
                        y3="2.244846"
                        z3="-0.969246"/>
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                        x3="2.485471"
                        y3="-3.92706"
                        z3="-0.337019"/>
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                        id="a22"
                        x3="-5.636429"
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                        z3="-0.915045"/>
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                        z3="-0.027918"/>
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                        x3="-7.032953"
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                        z3="-1.099791"/>
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                        x3="-5.631072"
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                        id="a52"
                        x3="-5.380216"
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                        z3="1.815836"/>
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                        id="a53"
                        x3="-8.814169"
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                        z3="0.022893"/>
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                        id="a54"
                        x3="-7.722329"
                        y3="1.392991"
                        z3="0.884941"/>
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                        id="a55"
                        x3="-7.695789"
                        y3="-0.81638"
                        z3="1.956732"/>
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                        id="a56"
                        x3="-7.348408"
                        y3="-1.637298"
                        z3="0.419954"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a26 a53" order="S"/>
                  <bond atomRefs2="a27 a56" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.26229999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H29NO2/c26-23(27-18-17-25-15-9-1-2-10-16-25)22-19-24(22,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22H,1-2,9-10,15-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,27,20,21,15,17,16,18,24,25,10,12,11,13,22,23,19,14,6,7,8,5,9,4,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:56OO1NCCCC3C3C3C3C3C3C3CC3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s1;s10;s11;s12;s13;s3s14;s15s17;s16s18;s3;s3;s22;s23;s24;s25s26;s5;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
