<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182680</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.99451"
                        y3="-2.48141"
                        z3="-0.43183"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.31457"
                        y3="-4.12614"
                        z3="0.13706"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.13813"
                        y3="-1.0196"
                        z3="1.08735"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.31136"
                        y3="0.72572"
                        z3="0.70374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.3301"
                        y3="1.92147"
                        z3="-0.01874"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.84478"
                        y3="1.50863"
                        z3="0.18267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.18346"
                        y3="1.18017"
                        z3="1.01873"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.69111"
                        y3="0.00933"
                        z3="0.23432"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94589"
                        y3="2.09023"
                        z3="-0.9273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.13694"
                        y3="-0.33094"
                        z3="0.80391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.76034"
                        y3="-0.85482"
                        z3="0.49733"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.47899"
                        y3="3.41026"
                        z3="0.22277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.82044"
                        y3="1.60293"
                        z3="-1.41404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.38144"
                        y3="-0.50658"
                        z3="0.02153"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4820"
                        y3="1.74532"
                        z3="-0.58642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.7372"
                        y3="0.4485"
                        z3="-0.05464"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.57708"
                        y3="-2.23741"
                        z3="0.46762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.22327"
                        y3="-1.89391"
                        z3="-0.1211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.31572"
                        y3="-2.7689"
                        z3="0.14398"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.49729"
                        y3="2.6688"
                        z3="-0.75409"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.02542"
                        y3="0.16721"
                        z3="0.43679"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.07656"
                        y3="1.13397"
                        z3="0.24538"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.81247"
                        y3="2.35296"
                        z3="-0.35565"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.44181"
                        y3="-2.22914"
                        z3="-1.79474"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.06464"
                        y3="-4.84254"
                        z3="-0.07593"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.42309"
                        y3="-1.41131"
                        z3="1.6475"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.42603"
                        y3="1.64164"
                        z3="0.54348"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.52893"
                        y3="1.93802"
                        z3="1.17733"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.79951"
                        y3="1.43044"
                        z3="2.03769"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.23411"
                        y3="1.54699"
                        z3="0.97405"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.18558"
                        y3="1.65101"
                        z3="-1.92058"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.07242"
                        y3="3.18539"
                        z3="-1.02719"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5259"
                        y3="-0.83233"
                        z3="1.72501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.84274"
                        y3="-0.64682"
                        z3="0.00308"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.52023"
                        y3="3.7492"
                        z3="0.06964"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.83999"
                        y3="3.99879"
                        z3="-0.46387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.18742"
                        y3="3.68924"
                        z3="1.25281"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.54791"
                        y3="0.56562"
                        z3="-1.70173"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.37632"
                        y3="2.27505"
                        z3="-2.16979"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.91802"
                        y3="1.69353"
                        z3="-1.49326"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.39075"
                        y3="-2.93052"
                        z3="0.68545"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.30493"
                        y3="3.64847"
                        z3="-1.18762"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.60069"
                        y3="3.0875"
                        z3="-0.51539"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.7273"
                        y3="-2.64812"
                        z3="-2.50693"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.59498"
                        y3="-1.15964"
                        z3="-1.95981"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.3965"
                        y3="-2.76925"
                        z3="-1.81731"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.24127"
                        y3="-4.73949"
                        z3="-1.12011"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.71269"
                        y3="-4.47387"
                        z3="0.60318"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.36423"
                        y3="-5.87118"
                        z3="0.1642"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.16565"
                        y3="-1.51443"
                        z3="0.84944"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.74253"
                        y3="-0.68621"
                        z3="2.40295"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.17112"
                        y3="-2.38203"
                        z3="2.09341"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.24837"
                        y3="1.0606"
                        z3="0.98457"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.61155"
                        y3="1.83679"
                        z3="-0.51659"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.25027"
                        y3="2.56063"
                        z3="1.10979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.23969999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,27,25,26,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,4,2,3,1/E:(1,2)/CRV:7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:55OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s1;s2;s3;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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-24160.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=000182680.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182680</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 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 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="55">15.9949146 15.9949146 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 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="55">0 0 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 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">18 24 19 25 21 26 22 27 6 7 12 13 8 9 28 10 29 30 11 14 15 31 32 11 33 34 17 35 36 37 38 39 40 16 18 16 20 21 19 41 19 23 42 22 23 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.3873 1.4564 1.3573 1.4563 1.3581 1.4554 1.3789 1.4516 1.5547 1.5343 1.5156 1.5129 1.508 1.5422 1.1285 1.527 1.1173 1.1137 1.3997 1.4236 1.508 1.1122 1.107 1.5045 1.1185 1.1132 1.395 1.1057 1.1073 1.1063 1.1104 1.1046 1.1042 1.4729 1.4036 1.4247 1.3827 1.4072 1.4065 1.0908 1.4245 1.41 1.0884 1.4409 1.3845 1.0892 1.0924 1.0929 1.0971 1.0929 1.0961 1.098 1.095 1.0948 1.0976 1.0993 1.0937 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">18 19 21 22 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 29 6 6 11 6 6 6 15 15 31 7 7 7 11 11 33 8 8 10 5 5 5 35 35 36 5 5 5 38 38 39 8 8 16 9 9 16 14 14 15 11 11 19 1 1 14 2 2 17 15 15 23 3 3 16 4 4 21 20 20 22 1 1 1 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 4 4 4 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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">24 25 26 27 7 12 13 12 13 13 8 9 28 9 28 28 10 29 30 29 30 30 11 14 14 15 31 32 31 32 32 11 33 34 33 34 34 10 17 17 35 36 37 36 37 37 38 39 40 39 40 40 16 18 18 16 20 20 15 21 21 19 41 41 14 19 19 17 18 18 23 42 42 16 22 22 21 23 23 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">113.943 119.5635 119.526 117.653 108.3889 109.515 111.9136 108.1934 109.9769 108.7812 111.456 111.3131 106.2922 109.8896 108.6382 109.1322 111.472 108.5008 109.7807 109.8458 110.4281 106.678 122.8471 116.6741 120.4713 107.6348 111.607 111.8042 108.398 110.7885 106.5878 113.6493 108.4905 111.2654 109.2629 109.5555 104.1658 121.4846 120.5 118.012 111.8123 111.5061 111.728 107.1357 107.4484 106.9321 110.8606 111.8757 111.782 107.0057 107.5788 107.4966 118.1281 118.4933 123.3738 117.5285 121.0056 121.4462 118.263 123.2032 118.4442 119.8167 121.8373 118.3454 122.7005 117.0471 120.118 112.3219 127.779 119.8978 120.0684 121.3108 118.6202 114.7054 126.1153 119.1649 114.2329 125.1533 120.6137 119.8538 118.8479 121.291 110.0462 110.7241 101.609 111.6241 111.5266 110.8968 109.4859 110.6468 101.2264 111.2068 111.9413 111.9087 110.094 110.178 101.053 111.558 111.6231 111.8656 101.3398 110.4776 110.4646 110.8748 110.8907 112.284</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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">24 24 18 18 18 25 25 19 19 19 26 26 21 21 21 27 27 22 22 22 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 9 9 28 28 5 5 5 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 6 6 14 14 6 6 11 11 6 6 31 31 32 32 7 7 33 33 34 34 8 8 10 10 8 8 18 18 8 8 16 16 9 9 20 20 9 9 16 16 14 14 15 15 11 11 41 41 1 1 14 14 15 15 42 42 3 3 16 16 4 4 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">18 18 24 24 24 19 19 25 25 25 21 21 26 26 26 22 22 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">14 19 44 45 46 17 18 47 48 49 16 22 50 51 52 21 23 53 54 55 8 9 28 8 9 28 8 9 28 10 29 30 10 29 30 10 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 11 33 34 11 33 34 11 33 34 10 17 10 17 16 18 16 18 16 20 16 20 16 20 8 17 8 17 8 17 19 41 19 41 15 21 15 21 1 19 1 19 14 21 14 21 23 42 23 42 3 22 3 22 2 18 2 18 2 17 2 17 22 43 22 43 4 23 4 23 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">70.1822 -114.0326 61.8694 -62.0118 -179.855 175.2325 -4.3381 71.9727 -50.9413 -169.7121 179.5367 0.9362 62.2997 -61.1552 -179.5842 -179.7755 0.1243 179.8896 62.32 -62.528 -50.4612 -173.5345 67.7436 -168.2945 68.6321 -50.0897 70.9917 -52.0817 -170.8036 63.8542 -57.2308 -173.4591 -177.4726 61.4424 -54.786 -58.7829 -179.8679 63.9037 -178.8712 -58.9502 60.6537 63.1734 -176.9056 -57.3018 -56.2729 63.6481 -176.7481 -47.8428 71.5157 -167.865 72.6903 -167.9512 -47.3319 -168.9819 -49.6234 70.9959 18.8615 -162.1356 142.744 -38.2531 -97.925 81.0779 -175.0507 66.1257 -53.1606 60.9836 -57.8401 -177.1263 -58.0447 -176.8684 63.8454 -42.8167 -164.5654 81.4147 77.4803 -44.2684 -158.2882 -165.1314 73.1198 -40.9 2.542 -176.7801 -176.4242 4.2536 -7.8193 171.4139 171.2088 -9.558 -39.9817 138.4302 80.8785 -100.7096 -162.5005 15.9115 9.3685 -171.293 130.6869 -49.9747 -115.7821 63.5563 1.3223 -178.9574 -178.0229 1.6973 31.5264 -144.9735 -147.6666 35.8335 -174.9812 9.3588 4.209 -171.451 -5.0712 171.5983 176.5242 -6.8063 -176.2657 3.4655 2.0835 -178.1852 4.9803 -176.3144 -171.5137 7.1916 178.9135 -1.478 -0.8164 178.792 -0.3422 -179.884 175.5576 -3.9841 2.1949 -178.7757 -177.5435 1.4859 -4.6838 175.4113 176.7721 -3.1327 178.4534 -0.5517 -1.6526 179.3422</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">318</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 120946 LenC2= 20813 LenP2D= 64172.</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= 326 RedAO= T EigKep= 2.07D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 17 out of a maximum of 318</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="308">2.65155 2.79370 2.62548 2.80040 2.62084 2.79890 2.64279 2.77814 2.96145 2.92218 2.88013 2.88084 2.89237 2.92669 2.09867 2.88676 2.08633 2.08599 2.67293 2.71402 2.87553 2.09360 2.08637 2.87612 2.09007 2.09281 2.66377 2.08093 2.07631 2.08002 2.07573 2.07694 2.08134 2.81694 2.69635 2.69880 2.65289 2.69746 2.66532 2.06877 2.70652 2.67128 2.06979 2.71508 2.66808 2.06567 2.08945 2.08538 2.07973 2.07803 2.08750 2.07912 2.08555 2.07820 2.07893 2.07692 2.09063 2.09043 2.04784 2.11038 2.13177 2.05877 1.88022 1.91646 1.95438 1.88140 1.92578 1.90415 1.94448 1.97114 1.80715 1.90521 1.94190 1.89208 1.94603 1.84470 1.86875 1.93977 1.95725 1.90244 2.14781 2.02957 2.10579 1.85370 1.91002 1.96463 1.93635 1.90671 1.89282 1.95585 1.87199 1.93215 1.91718 1.93948 1.84249 2.11728 2.08369 2.08219 1.89973 1.91644 1.90375 1.91146 1.91641 1.91595 1.91071 1.90420 1.89545 1.91501 1.92466 1.91358 2.05151 2.06672 2.16495 2.04915 2.12905 2.10394 2.05815 2.13923 2.08004 2.11587 2.11603 2.05067 2.16783 2.02360 2.09155 2.00968 2.18763 2.08362 2.09975 2.09822 2.08517 2.03095 2.16303 2.08294 2.02407 2.16343 2.09501 2.09679 2.08504 2.09989 1.92595 1.95101 1.83083 1.91862 1.91721 1.91849 1.93718 1.92900 1.81749 1.91414 1.93898 1.92550 1.93662 1.92835 1.81815 1.91843 1.91844 1.94207 1.83090 1.94025 1.93758 1.91573 1.91593 1.92150 0.89548 -2.22412 0.81592 -1.32498 2.87986 2.59339 -0.62111 1.36653 -0.76128 -2.82897 -2.52633 0.73649 0.74604 -1.38639 2.80954 3.10759 0.00550 -3.13224 1.08144 -1.06388 -0.84300 -2.99467 1.24576 -2.88749 1.24403 -0.79873 1.27761 -0.87406 -2.91682 1.16499 -0.94485 -2.97134 -3.05106 1.12229 -0.90420 -0.97333 -3.08317 1.17353 -3.11535 -1.02310 1.07713 1.12408 -3.06685 -0.96663 -0.96739 1.12487 -3.05809 -0.85137 1.24449 -2.95367 1.24281 -2.94451 -0.85949 -2.97654 -0.88068 1.20434 0.27839 -2.85746 2.46720 -0.66864 -1.72858 1.41876 -2.99726 1.19460 -0.91146 1.11265 -0.97868 -3.08473 -1.00529 -3.09662 1.08051 -0.84374 -2.94913 1.33221 1.20958 -0.89581 -2.89765 -2.93921 1.23859 -0.76325 0.04327 -3.10604 -3.10432 0.02956 -0.17360 2.96517 2.97360 -0.17082 -0.76401 2.32861 1.31008 -1.88048 -2.88726 0.20536 0.23498 -2.89891 2.31397 -0.81992 -1.93691 1.21239 0.06549 -3.11464 -3.08366 0.01939 0.57337 -2.45191 -2.56523 0.69268 -2.89939 0.21942 0.23919 -2.92520 -0.05818 2.97116 3.13165 -0.12220 -3.05838 0.07227 0.03273 -3.11981 0.11838 -3.13858 -2.90550 0.12073 3.05748 -0.01587 -0.04697 -3.12032 -0.07431 2.99153 3.08824 -0.12910 0.05815 -3.14148 -3.07258 0.01098 -0.11888 2.98486 -3.13585 -0.03211 3.04260 -0.04046 -0.05797 -3.14103</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">0.000105 0.000015 0.005844 0.000794</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.323652e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 20 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">18 24 19 25 21 26 22 27 6 7 12 13 8 9 28 10 29 30 11 14 15 31 32 11 33 34 17 35 36 37 38 39 40 16 18 16 20 21 19 41 19 23 42 22 23 43 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4031 1.4784 1.3893 1.4819 1.3869 1.4811 1.3985 1.4701 1.5673 1.5464 1.5241 1.5245 1.5305 1.5488 1.1106 1.5276 1.104 1.1039 1.4145 1.4362 1.5216 1.1079 1.104 1.522 1.106 1.1075 1.4096 1.1012 1.0987 1.1007 1.0984 1.0991 1.1014 1.4907 1.4268 1.4281 1.4038 1.4275 1.4104 1.0947 1.4322 1.4135 1.0953 1.4368 1.4119 1.0931 1.1057 1.1035 1.1006 1.0996 1.1047 1.1002 1.1036 1.0997 1.1001 1.0991 1.1063 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">18 19 21 22 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 29 6 6 11 6 6 6 15 15 31 7 7 7 11 11 33 8 8 10 5 5 5 35 35 36 5 5 5 38 38 39 8 8 16 9 9 16 14 14 15 11 11 19 1 1 14 2 2 17 15 15 23 3 3 16 4 4 21 20 20 22 1 1 1 44 44 45 2 2 2 47 47 48 3 3 3 50 50 51 4 4 4 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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">24 25 26 27 7 12 13 12 13 13 8 9 28 9 28 28 10 29 30 29 30 30 11 14 14 15 31 32 31 32 32 11 33 34 33 34 34 10 17 17 35 36 37 36 37 37 38 39 40 39 40 40 16 18 18 16 20 20 15 21 21 19 41 41 14 19 19 17 18 18 23 42 42 16 22 22 21 23 23 22 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">117.3398 120.9088 122.1459 117.9651 107.7275 109.8036 111.9854 107.7889 110.3501 109.0912 111.4115 112.9379 103.5341 109.1603 111.2686 108.4098 111.5118 105.6925 107.0766 111.1363 112.1363 108.9964 123.0604 116.2903 120.6484 106.2071 109.4337 112.565 110.9383 109.2537 108.4542 112.0686 107.2548 110.7068 109.8443 111.1202 105.5656 121.3151 119.3866 119.2968 108.8484 109.807 109.0779 109.5167 109.7994 109.774 109.478 109.1022 108.6025 109.7195 110.2757 109.638 117.5366 118.4187 124.0446 117.404 121.9884 120.5474 117.9237 122.5633 119.1813 121.2348 121.2383 117.4918 124.216 115.9366 119.8356 115.1439 125.3473 119.3793 120.3033 120.2207 119.4731 116.3531 123.9499 119.3382 115.9793 123.9471 120.0351 120.1422 119.4643 120.3092 110.3497 111.7829 104.8951 109.9321 109.8489 109.9213 110.9917 110.5234 104.1347 109.6692 111.1026 110.3201 110.9565 110.4943 104.1712 109.9207 109.9158 111.2694 104.9 111.1678 111.0173 109.7625 109.7745 110.0966</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">24 24 18 18 18 25 25 19 19 19 26 26 21 21 21 27 27 22 22 22 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 9 9 28 28 5 5 5 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 6 6 14 14 6 6 11 11 6 6 31 31 32 32 7 7 33 33 34 34 8 8 10 10 8 8 18 18 8 8 16 16 9 9 20 20 9 9 16 16 14 14 15 15 11 11 41 41 1 1 14 14 15 15 42 42 3 3 16 16 4 4 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">18 18 24 24 24 19 19 25 25 25 21 21 26 26 26 22 22 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">14 19 44 45 46 17 18 47 48 49 16 22 50 51 52 21 23 53 54 55 8 9 28 8 9 28 8 9 28 10 29 30 10 29 30 10 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 11 14 11 14 11 14 15 31 32 15 31 32 15 31 32 11 33 34 11 33 34 11 33 34 10 17 10 17 16 18 16 18 16 20 16 20 16 20 8 17 8 17 8 17 19 41 19 41 15 21 15 21 1 19 1 19 14 21 14 21 23 42 23 42 3 22 3 22 2 18 2 18 2 17 2 17 22 43 22 43 4 23 4 23 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">51.2477 -127.4979 46.6456 -76.023 164.9002 148.5842 -35.6013 78.3222 -43.5877 -162.0544 -144.7431 42.1987 42.838 -79.3473 161.0622 178.0326 0.2939 -179.46 61.9698 -60.9526 -48.3063 -171.5883 71.3733 -165.4364 71.2816 -45.7568 73.2129 -50.0691 -167.1076 66.7263 -54.1594 -170.2638 -174.8419 64.2725 -51.832 -55.8053 -176.691 67.2046 -178.5415 -58.6634 61.6709 64.3668 -175.7551 -55.4208 -55.4695 64.4087 -175.257 -48.7422 71.3402 -169.1986 71.2561 -168.6615 -49.2003 -170.5025 -50.4202 69.041 15.968 -163.6972 141.378 -38.2872 -99.017 81.3177 -171.7267 68.4593 -52.2118 63.7529 -56.061 -176.7321 -57.6045 -177.4185 61.9104 -48.3057 -168.9354 76.3689 69.3444 -51.2853 -165.981 -168.3779 70.9924 -43.7033 2.4815 -177.9519 -177.8673 1.6992 -9.9723 169.8801 170.3538 -9.7938 -43.7976 133.3933 75.0315 -107.7777 -165.4533 11.7376 13.4314 -166.1356 132.5482 -47.0188 -111.0138 69.4193 3.7475 -178.4613 -176.6771 1.1141 32.8574 -140.468 -146.9859 39.6887 -166.1215 12.578 13.7205 -167.58 -3.3141 170.2438 179.4525 -6.9896 -175.2383 4.1381 1.8658 -178.7578 6.765 -179.8391 -166.4799 6.9161 175.1777 -0.9049 -2.6933 -178.776 -4.2491 171.4026 176.9468 -7.4016 3.3279 -179.9987 -176.0531 0.6203 -6.8213 171.012 -179.6848 -1.8515 174.3451 -2.2999 -3.3068</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.994506"
                                 y3="-2.481407"
                                 z3="-0.431828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.314566"
                                 y3="-4.126137"
                                 z3="0.137062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.138134"
                                 y3="-1.019604"
                                 z3="1.087351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.311359"
                                 y3="0.725716"
                                 z3="0.703737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.330103"
                                 y3="1.921471"
                                 z3="-0.018738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.844775"
                                 y3="1.508627"
                                 z3="0.182671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.183465"
                                 y3="1.18017"
                                 z3="1.01873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.691109"
                                 y3="0.009325"
                                 z3="0.234323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.945889"
                                 y3="2.090235"
                                 z3="-0.927303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.136939"
                                 y3="-0.330936"
                                 z3="0.803909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.760336"
                                 y3="-0.854824"
                                 z3="0.497329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.478987"
                                 y3="3.410261"
                                 z3="0.222765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.820435"
                                 y3="1.602934"
                                 z3="-1.414036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.381436"
                                 y3="-0.506583"
                                 z3="0.021532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.482004"
                                 y3="1.745322"
                                 z3="-0.586419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.737202"
                                 y3="0.4485"
                                 z3="-0.054636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.577084"
                                 y3="-2.237412"
                                 z3="0.467622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.223266"
                                 y3="-1.893912"
                                 z3="-0.121102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.315719"
                                 y3="-2.768904"
                                 z3="0.143978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.497289"
                                 y3="2.668797"
                                 z3="-0.754086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.025417"
                                 y3="0.167211"
                                 z3="0.436794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.07656"
                                 y3="1.133974"
                                 z3="0.245377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.812472"
                                 y3="2.352959"
                                 z3="-0.355648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.441812"
                                 y3="-2.229137"
                                 z3="-1.794736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.064637"
                                 y3="-4.84254"
                                 z3="-0.075933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.423086"
                                 y3="-1.411307"
                                 z3="1.647503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.426025"
                                 y3="1.641641"
                                 z3="0.543479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.528925"
                                 y3="1.938022"
                                 z3="1.177329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.799512"
                                 y3="1.430435"
                                 z3="2.037691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.234108"
                                 y3="1.546992"
                                 z3="0.974049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.185577"
                                 y3="1.651006"
                                 z3="-1.920581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.072423"
                                 y3="3.185385"
                                 z3="-1.027194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.525902"
                                 y3="-0.832328"
                                 z3="1.725008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.84274"
                                 y3="-0.646823"
                                 z3="0.00308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.520233"
                                 y3="3.749199"
                                 z3="0.069636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.83999"
                                 y3="3.998794"
                                 z3="-0.46387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.18742"
                                 y3="3.689242"
                                 z3="1.252808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.547909"
                                 y3="0.565623"
                                 z3="-1.701731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.376322"
                                 y3="2.27505"
                                 z3="-2.16979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.918019"
                                 y3="1.693528"
                                 z3="-1.493259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.390746"
                                 y3="-2.930521"
                                 z3="0.685454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.304925"
                                 y3="3.648471"
                                 z3="-1.187624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.600689"
                                 y3="3.087499"
                                 z3="-0.515385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.727304"
                                 y3="-2.64812"
                                 z3="-2.506933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.594979"
                                 y3="-1.159643"
                                 z3="-1.959809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.396503"
                                 y3="-2.769254"
                                 z3="-1.817309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.241273"
                                 y3="-4.739489"
                                 z3="-1.120109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.712689"
                                 y3="-4.473874"
                                 z3="0.603179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.364231"
                                 y3="-5.871179"
                                 z3="0.164195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.165647"
                                 y3="-1.514431"
                                 z3="0.849442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.74253"
                                 y3="-0.686206"
                                 z3="2.402952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.171123"
                                 y3="-2.382034"
                                 z3="2.093411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.248366"
                                 y3="1.060599"
                                 z3="0.984573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.611546"
                                 y3="1.83679"
                                 z3="-0.516592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.250266"
                                 y3="2.560629"
                                 z3="1.109786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.23969999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,27,25,26,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,4,2,3,1/E:(1,2)/CRV:7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:55OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s1;s2;s3;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2559674 0.1691631 0.1123909</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.15608 -0.12860 -0.11461 -0.10220 -0.09640 -0.07187 -0.06635 -0.06171 -0.05703 -0.04745 -0.03906 -0.03539 -0.03153 -0.01818 -0.01301 -0.01180 -0.00508 -0.00310 0.00163 0.00890 0.00991 0.01423 0.01630 0.01852 0.02346 0.02815 0.03513 0.04028 0.04249 0.04937 0.05590 0.05850 0.06239 0.06915 0.07471 0.07826 0.08337 0.08657 0.08814 0.09119 0.09529 0.09822 0.10015 0.10730 0.11376 0.11488 0.11562 0.11788 0.11987 0.12321 0.12978 0.13635 0.14247 0.14561 0.15294 0.15452 0.15600 0.16207 0.16639 0.16926 0.17468 0.18019 0.18421 0.18812 0.19269 0.19613 0.20329 0.20744 0.20992 0.21804 0.22014 0.22577 0.22921 0.23151 0.23606 0.23754 0.24150 0.24670 0.24715 0.25842 0.26162 0.26895 0.27527 0.27776 0.28536 0.28981 0.29685 0.29791 0.30177 0.30976 0.31591 0.32474 0.33028 0.33932 0.34331 0.35182 0.35469 0.35682 0.36547 0.36942 0.37516 0.38068 0.38852 0.39246 0.40284 0.40732 0.41838 0.42580 0.42891 0.44863 0.45561 0.46797 0.47575 0.49446 0.50581 0.50912 0.51467 0.52190 0.52769 0.53282 0.54724 0.56615 0.57779 0.57993 0.61440 0.63144 0.64072 0.65298 0.65744 0.68528 0.69743 0.70347 0.71928 0.72093 0.72776 0.74613 0.75321 0.76501 0.77020 0.77902 0.78404 0.80037 0.80266 0.81726 0.82292 0.82985 0.83689 0.84021 0.85507 0.88030 0.89019 0.89195 0.90492 0.91211 0.92563 0.93103 0.93790 0.94578 0.95930 0.96691 0.97363 0.98160 0.98526 0.99258 1.00410 1.01040 1.01931 1.02255 1.02897 1.03732 1.04664 1.05122 1.05942 1.06641 1.07569 1.07906 1.08303 1.09704 1.11902 1.12783 1.14286 1.14724 1.17056 1.18075 1.19125 1.20767 1.22632 1.23739 1.26889 1.28324 1.31896 1.32428 1.33468 1.36365 1.40359 1.53619 1.70052 1.73058 1.78026 1.78416 22.19511 22.36633 22.38835 22.43289 22.44178 22.44502 22.45110 22.46900 22.47996 22.48507 22.51093 22.51889 22.53483 22.56159 22.57183 22.58031 22.62608 22.65449 22.66907 22.67921 22.73551 22.76043 31.33408 41.47983 41.48804 41.51382 41.52566</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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">7.0807 7.2550 -1.0943</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.1965</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.6082 -117.3715 -148.0322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.4351 -0.9177 1.2010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.7291 -6.0342 -36.6949 23.4351 -0.9177 1.2010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.5330 51.4605 -26.0722 -1.5789 147.5026 21.5221 -10.2207 8.2464 -21.0211 -5.3600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5254.2267 -4001.7862 -792.3244 45.5559 23.1227 196.4622 68.7403 73.2289 95.6096 -1590.6054 -1224.0417 -862.4505 9.5637 45.5307 39.4185</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.929584"
                                 y3="-2.558561"
                                 z3="-0.703164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.260903"
                                 y3="-4.194883"
                                 z3="0.114958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.14937"
                                 y3="-0.967816"
                                 z3="1.196503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.303793"
                                 y3="0.842261"
                                 z3="0.898872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.337195"
                                 y3="1.946581"
                                 z3="-0.04293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.834085"
                                 y3="1.524023"
                                 z3="0.09277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.139205"
                                 y3="1.187816"
                                 z3="1.039822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.003198"
                                 z3="0.182219">
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                              </property>
                           </atom>
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                                 y3="2.052786"
                                 z3="-1.064913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.157933"
                                 y3="-0.316054"
                                 z3="0.772109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="2.768811"
                                 y3="-0.860825"
                                 z3="0.472196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.480842"
                                 y3="3.438869"
                                 z3="0.231427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.89382"
                                 y3="1.638462"
                                 z3="-1.428301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.372132"
                                 y3="-0.523788"
                                 z3="-0.053937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.486865"
                                 y3="1.740477"
                                 z3="-0.679192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.755515"
                                 y3="0.447909"
                                 z3="-0.13459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.554951"
                                 y3="-2.253925"
                                 z3="0.492929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.222326"
                                 y3="-1.935221"
                                 z3="-0.199798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.302474"
                                 y3="-2.806725"
                                 z3="0.153756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.510778"
                                 y3="2.694283"
                                 z3="-0.791521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.038559"
                                 y3="0.184764"
                                 z3="0.433051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.077538"
                                 y3="1.169658"
                                 z3="0.311486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.813858"
                                 y3="2.399583"
                                 z3="-0.329723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.458242"
                                 y3="-2.067882"
                                 z3="-1.993623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.021066"
                                 y3="-4.929269"
                                 z3="0.460669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.383949"
                                 y3="-1.785843"
                                 z3="1.213974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.384412"
                                 y3="1.837206"
                                 z3="0.838887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.509718"
                                 y3="2.016151"
                                 z3="1.034033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.638282"
                                 y3="1.415586"
                                 z3="1.996958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.15464"
                                 y3="1.620487"
                                 z3="1.053827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.229966"
                                 y3="1.53781"
                                 z3="-2.005492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.05962"
                                 y3="3.140935"
                                 z3="-1.217057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.565903"
                                 y3="-0.805196"
                                 z3="1.676329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.866765"
                                 y3="-0.559873"
                                 z3="-0.043105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.537216"
                                 y3="3.723522"
                                 z3="0.106305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.861057"
                                 y3="4.008582"
                                 z3="-0.474635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.158058"
                                 y3="3.647759"
                                 z3="1.262801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.642299"
                                 y3="0.60499"
                                 z3="-1.702546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.451893"
                                 y3="2.333324"
                                 z3="-2.156197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.986848"
                                 y3="1.772054"
                                 z3="-1.405474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.364412"
                                 y3="-2.948987"
                                 z3="0.738157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.303351"
                                 y3="3.67687"
                                 z3="-1.2287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.60078"
                                 y3="3.152397"
                                 z3="-0.424003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.63951"
                                 y3="-1.961454"
                                 z3="-2.729038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.989081"
                                 y3="-1.107137"
                                 z3="-1.879973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.160464"
                                 y3="-2.847233"
                                 z3="-2.326371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.694709"
                                 y3="-4.908587"
                                 z3="-0.373849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.446887"
                                 y3="-4.496103"
                                 z3="1.362712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.363906"
                                 y3="-5.954907"
                                 z3="0.663153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.794019"
                                 y3="-1.903371"
                                 z3="0.196123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.138456"
                                 y3="-1.330202"
                                 z3="1.871608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.054878"
                                 y3="-2.761876"
                                 z3="1.600422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.228886"
                                 y3="1.369254"
                                 z3="1.364076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.66919"
                                 y3="2.05508"
                                 z3="-0.207693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.093226"
                                 y3="2.770843"
                                 z3="1.355798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.23969999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,27,25,26,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,4,2,3,1/E:(1,2)/CRV:7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:55OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s1;s2;s3;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2454677 0.1684638 0.1109543</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= 317 317 317 317 317 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 23871 NPrTT= 120946 LenC2= 20750 LenP2D= 63834.</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= 326 RedAO= T EigKep= 2.26D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 317 317 317 317 317 MxSgAt= 55 MxSgA2= 55.</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">-1208.53337112453</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.63182307157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098451947039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.86324760737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231424535799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.88586745677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022619849399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90196958310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016102126327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90592824023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003958657129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90605556166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127321434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90608773200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032170337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90609012448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002392477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90623537314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145248664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624686448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011491339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624366888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003195595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624733016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003661276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624744036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624744246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624744263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624744266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.90624744266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1208.90624744</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">1.204086681066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.193540347902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.081948504767e+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=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.78575742e+00 2.85435509e+00 -4.30526341e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 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 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">0.004844957 -0.003928670 -0.005792502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000340690 -0.009184923 -0.000972744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004681648 0.007178929 0.010254200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207029 0.004912769 -0.001630498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006259569 0.008537462 0.004139326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006273138 0.005957041 0.006123488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009137830 -0.004232210 0.015501647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000764135 -0.000109344 -0.002268326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999261 0.002690970 -0.007879472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013852534 -0.006097372 0.001189352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006122378 0.001006567 0.001603673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227635 0.019830684 0.002133220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479671 -0.010821285 -0.019507137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169947 0.008196880 -0.000111898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009360393 -0.001030502 0.002116858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004742541 0.007838424 -0.007216626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003851518 0.001422575 0.000096988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003754763 -0.011845545 0.009207827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014328239 0.012343206 0.004385856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008258049 0.008220729 -0.000321821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320465 0.010621754 -0.005293695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009258450 -0.017135893 0.004790205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041672 0.012489451 -0.007005094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012910774 -0.005980466 0.005796201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696288 -0.015800530 0.006351838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002601464 -0.019955268 0.008570363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006137897 -0.011344336 0.006441187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006178389 0.002131528 -0.009987432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401520 0.001450403 -0.009722162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007102687 0.001690476 -0.003727539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004212846 -0.001632116 0.003657615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003620133 -0.001927362 0.001443927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281569 0.005836403 -0.004615157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045267 0.003162204 0.001635899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416796 -0.006900144 -0.001037737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002238980 -0.006392806 0.000818056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000183610 -0.006776108 -0.001213471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213028 0.005467808 0.005641830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001225576 0.001219195 0.006603565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001098826 0.002201041 0.006697110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271588 -0.001566584 -0.000083224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002633601 0.003681427 -0.001272215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002782641 0.001026868 0.000479570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035818 -0.002470243 -0.008705576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773097 0.006441244 -0.004819574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332524 0.000979334 -0.009009525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164677 -0.003811653 -0.004577471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002891632 -0.003153912 -0.000106533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005820001 -0.004628353 -0.002226109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004086608 -0.002775289 0.002330830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003896467 -0.001935169 0.003303438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005616146 -0.003266840 0.003565946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841466 0.006092567 -0.001432294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003281727 0.004088316 -0.006514276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001411168 0.007986669 0.002170091</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.019955268</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006418054</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">-1208.93340449081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342252585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018035044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342240932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342257853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342258685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342258912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342258929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93342258931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1208.93342259</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">1.202992368708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.134676684851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.053163346030e+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=      341400 IEndB=      341400 NGot=   939524096 MDV=   939305939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305939 LenY=   939199222</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="326">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="326">-18.881819 -18.872159 -18.869251 -18.866833 -14.262672 -10.093615 -10.089467 -10.085874 -10.080688 -10.058134 -10.058075 -10.057843 -10.057369 -10.034689 -10.031985 -10.031512 -10.028843 -10.026010 -10.024814 -10.023121 -10.014481 -10.014202 -10.014100 -10.013899 -9.999920 -9.999513 -9.997480 -1.065555 -1.062830 -1.056338 -1.039843 -1.034546 -0.909365 -0.881481 -0.854939 -0.841506 -0.819440 -0.804813 -0.792990 -0.782249 -0.766363 -0.752351 -0.736743 -0.721834 -0.711404 -0.700782 -0.693314 -0.673358 -0.665182 -0.635110 -0.622145 -0.614308 -0.604719 -0.600883 -0.579942 -0.570853 -0.564174 -0.556238 -0.543972 -0.538593 -0.535253 -0.530857 -0.525115 -0.513959 -0.506518 -0.502874 -0.501252 -0.498073 -0.495918 -0.494173 -0.489994 -0.483533 -0.481420 -0.478700 -0.472630 -0.471846 -0.464657 -0.463315 -0.462495 -0.453350 -0.450162 -0.438059 -0.432857 -0.429222 -0.427295 -0.413017 -0.407318 -0.382966 -0.381989 -0.377983 -0.366262 -0.363696 -0.348665 -0.334960 -0.333112 -0.312383 -0.287166 -0.275735 -0.269407 -0.162539 -0.136418 -0.122540 -0.109200 -0.103844 -0.072019 -0.067126 -0.064370 -0.060189 -0.055650 -0.048987 -0.037135 -0.033736 -0.022073 -0.021070 -0.018838 -0.012394 -0.006683 0.000685 0.004199 0.005748 0.008899 0.014062 0.019274 0.022840 0.024432 0.032217 0.039389 0.041985 0.045347 0.052214 0.053074 0.061581 0.064035 0.066701 0.076249 0.079872 0.081037 0.082964 0.088499 0.090095 0.091445 0.094095 0.102086 0.103860 0.107617 0.113096 0.116674 0.118581 0.124276 0.127620 0.134269 0.137178 0.139403 0.141670 0.148778 0.153164 0.159618 0.161401 0.164495 0.172708 0.175569 0.179225 0.182386 0.187589 0.191785 0.198603 0.200192 0.210336 0.213729 0.214340 0.216457 0.220805 0.226370 0.229574 0.230617 0.231159 0.242428 0.246816 0.251034 0.256408 0.258932 0.260812 0.272035 0.278387 0.281142 0.290262 0.294649 0.298357 0.306205 0.311645 0.318026 0.323918 0.332459 0.336691 0.339681 0.346230 0.354228 0.357153 0.364085 0.365828 0.372300 0.378898 0.387771 0.392602 0.401429 0.408924 0.420071 0.427802 0.436267 0.449317 0.458652 0.473433 0.485602 0.487725 0.490691 0.505423 0.514657 0.518897 0.531363 0.540238 0.548948 0.562139 0.584594 0.607488 0.627598 0.632418 0.644824 0.655916 0.686621 0.691367 0.692750 0.705434 0.712774 0.720231 0.725917 0.745612 0.761429 0.764575 0.775132 0.780900 0.783222 0.795245 0.804081 0.820194 0.821214 0.836025 0.839570 0.855676 0.868406 0.883493 0.890161 0.893001 0.898244 0.909441 0.930166 0.933758 0.940726 0.950649 0.964317 0.971389 0.974567 0.984766 0.991480 0.995209 0.999940 1.016412 1.021825 1.025620 1.027987 1.036733 1.045444 1.049022 1.055726 1.066013 1.077503 1.086597 1.096155 1.102083 1.117003 1.134550 1.146919 1.158028 1.173948 1.182321 1.198101 1.208630 1.226217 1.244792 1.256069 1.282378 1.300527 1.315664 1.342551 1.394496 1.522695 1.663294 1.695810 1.711890 1.774627 22.187135 22.359848 22.380801 22.430441 22.433958 22.435554 22.443798 22.449743 22.455966 22.474536 22.498112 22.504882 22.530046 22.556121 22.567050 22.571199 22.614527 22.637542 22.650061 22.662430 22.715770 22.736980 31.337922 41.471686 41.475478 41.481907 41.516251</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.202992368708D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18996S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T22:02:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
               </property>
               <property dictRef="cc:popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="326">1.13229 0.85942 0.93481 0.93252 1.12185 1.24328 1.07103 0.30655 0.41979 0.27981 1.13230 0.85942 0.94224 0.89991 1.14299 0.99928 1.29243 0.32023 0.20867 0.46951 1.13228 0.85943 0.93919 0.90590 1.14874 1.08198 1.20863 0.32617 0.26447 0.40862 1.13231 0.85938 0.94219 0.90765 0.99163 1.18010 1.26184 0.18856 0.36751 0.44688 1.15949 0.83077 0.82820 0.80042 1.00266 0.98633 0.98875 0.19753 0.16344 0.15250 1.17446 0.81376 0.72963 0.66299 0.69717 0.92217 0.93671 -0.02261 0.08599 0.17956 1.17439 0.81404 0.73607 0.65243 0.89850 0.88626 0.82450 0.21712 0.07374 0.13396 1.17426 0.81371 0.73670 0.47622 0.91706 0.85790 0.84362 -0.00729 -0.06894 0.21841 1.17423 0.81401 0.71842 0.71755 0.87609 0.92926 0.88274 0.16370 0.26406 0.14195 1.17419 0.81415 0.71870 0.68240 0.90749 0.85010 0.94359 0.14317 0.08515 0.24814 1.17431 0.81382 0.74433 0.41573 0.87882 0.92513 0.80533 -0.12384 -0.22351 0.20481 1.17429 0.81417 0.73823 0.70824 0.97768 0.72157 0.97477 0.20621 0.04891 0.20141 1.17427 0.81421 0.73632 0.72686 0.93840 0.98482 0.75645 0.19399 0.21471 0.07128 1.17428 0.81371 0.74027 0.50204 0.90052 0.90934 0.80695 -0.07832 -0.15100 0.21027 1.17431 0.81379 0.74540 0.41332 0.87983 0.90250 0.82413 -0.09778 -0.23757 0.12410 1.17426 0.81370 0.73808 0.51264 0.89283 0.89775 0.83645 -0.03631 0.01466 0.15349 1.17429 0.81396 0.74370 0.60719 0.91823 0.92570 0.79943 0.22877 0.11621 0.24220 1.17438 0.81376 0.75920 0.40295 0.78913 0.91351 0.83954 -0.01558 0.07246 0.18802 1.17442 0.81384 0.76799 0.35237 0.94233 0.77452 0.82216 0.01544 -0.01358 0.16562 1.17434 0.81399 0.74474 0.59085 0.90330 0.91597 0.80956 0.13923 0.18489 0.24517 1.17438 0.81374 0.76201 0.38017 0.93285 0.80032 0.81126 0.03974 0.06558 0.10947 1.17441 0.81388 0.76808 0.33620 0.78731 0.92136 0.83531 -0.03349 0.01541 0.16366 1.17431 0.81406 0.74548 0.55395 0.92685 0.89449 0.81756 0.11289 0.10520 0.21568 1.17438 0.81428 0.74842 0.69755 0.93582 0.95978 0.73037 0.18809 0.18986 0.08452 1.17439 0.81428 0.75261 0.68448 0.77565 0.88755 0.95892 0.10158 0.15933 0.18656 1.17439 0.81425 0.75288 0.68355 0.77669 0.86667 0.97677 0.09939 0.14594 0.19563 1.17436 0.81429 0.74936 0.69348 0.80486 0.85252 0.97515 0.13010 0.14364 0.19460 0.51001 0.20663 0.51179 0.20233 0.51219 0.22058 0.50984 0.24069 0.51515 0.25425 0.50568 0.22238 0.51164 0.23522 0.50768 0.22949 0.50911 0.22834 0.50790 0.22492 0.50694 0.19260 0.51001 0.21597 0.50839 0.22990 0.50972 0.21664 0.51564 0.23914 0.51349 0.23043 0.51161 0.26117 0.51290 0.24178 0.51259 0.24030 0.51108 0.23957 0.51215 0.26486 0.51274 0.24433 0.51406 0.26566 0.51085 0.23412 0.51356 0.25439 0.51147 0.23198 0.51101 0.25892 0.51073 0.25739</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 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="55">-0.301343 -0.266968 -0.275418 -0.278049 -0.110100 -0.179835 -0.411001 0.038346 -0.682010 -0.567094 0.385077 -0.565483 -0.611321 0.171925 0.457977 0.002424 -0.569685 0.062635 0.184888 -0.522026 0.110469 0.217874 -0.360450 -0.523069 -0.495333 -0.486166 -0.532328 0.283363 0.285881 0.267236 0.249475 0.230602 0.271936 0.253145 0.262830 0.262542 0.267181 0.300456 0.274014 0.261707 0.273636 0.245224 0.256079 0.227220 0.245314 0.247104 0.249350 0.222990 0.242929 0.220270 0.255031 0.232048 0.256544 0.230073 0.231882</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.83402636e+00 2.97573442e+00 -4.43803305e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.2034 7.5636 -1.1280</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.5056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.0044 -114.7435 -149.3996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.5142 0.6222 -2.2803</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">42.7114 -4.0277 -38.6838 24.5142 0.6222 -2.2803</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.2311 50.4861 -30.3470 -16.3525 153.0065 24.4309 -7.7825 6.7547 4.5301 -13.1952</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5200.8617 -4100.9577 -844.0364 16.7475 -1.6411 213.8739 -5.5966 113.9068 138.1770 -1559.9059 -1235.3910 -886.0485 45.0039 47.9921 41.4373</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">-1208.9334226</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.346E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.989E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">31.7548988,-2.994475,-28.7604237,18.2257325,0.4626181,-1.695345</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H28N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.6173027 3.1381958 -0.5386048</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.92958408"
                        y3="-2.55856122"
                        z3="-0.70316381">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003977 0.000013360 -0.000006905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014477 -0.000016749 -0.000025561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030436 0.000027353 0.000010305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049635 -0.000042680 0.000023779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000036110 -0.000006271 0.000021509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025107 0.000051166 -0.000009315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001066 -0.000013052 0.000022482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000038562 -0.000059526 0.000018413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000030395 -0.000022607 0.000005875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000013187 0.000005417 -0.000021886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020394 0.000057711 -0.000022483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008096 0.000041242 0.000019177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004289 -0.000028635 -0.000016534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000056371 0.000054116 -0.000002331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001644 0.000016221 -0.000004798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006870 -0.000063415 0.000016492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015871 -0.000059006 0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015321 -0.000019187 -0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000062971 0.000044873 0.000018678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011889 -0.000009150 0.000001442</array>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a5 a13" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.23969999999974</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182680</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H28NO4)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-0.70316"/>
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                        id="a2"
                        x3="1.2609"
                        y3="-4.19488"
                        z3="0.11496"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.14937"
                        y3="-0.96782"
                        z3="1.1965"/>
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                        id="a4"
                        x3="-4.30379"
                        y3="0.84226"
                        z3="0.89887"/>
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                        id="a5"
                        x3="3.3372"
                        y3="1.94658"
                        z3="-0.04293"/>
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                        id="a6"
                        x3="1.83409"
                        y3="1.52402"
                        z3="0.09277"/>
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                        x3="4.13921"
                        y3="1.18782"
                        z3="1.03982"/>
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                        x3="1.68711"
                        y3="0.0032"
                        z3="0.18222"/>
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                        x3="0.95156"
                        y3="2.05279"
                        z3="-1.06491"/>
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                        id="a10"
                        x3="4.15793"
                        y3="-0.31605"
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                        id="a11"
                        x3="2.76881"
                        y3="-0.86083"
                        z3="0.4722"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.48084"
                        y3="3.43887"
                        z3="0.23143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.89382"
                        y3="1.63846"
                        z3="-1.4283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.37213"
                        y3="-0.52379"
                        z3="-0.05394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.48687"
                        y3="1.74048"
                        z3="-0.67919"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75552"
                        y3="0.44791"
                        z3="-0.13459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.55495"
                        y3="-2.25393"
                        z3="0.49293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.22233"
                        y3="-1.93522"
                        z3="-0.1998"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.30247"
                        y3="-2.80673"
                        z3="0.15376"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.51078"
                        y3="2.69428"
                        z3="-0.79152"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.03856"
                        y3="0.18476"
                        z3="0.43305"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.07754"
                        y3="1.16966"
                        z3="0.31149"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.81386"
                        y3="2.39958"
                        z3="-0.32972"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.45824"
                        y3="-2.06788"
                        z3="-1.99362"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.02107"
                        y3="-4.92927"
                        z3="0.46067"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.38395"
                        y3="-1.78584"
                        z3="1.21397"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.38441"
                        y3="1.83721"
                        z3="0.83889"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.50972"
                        y3="2.01615"
                        z3="1.03403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.63828"
                        y3="1.41559"
                        z3="1.99696"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.15464"
                        y3="1.62049"
                        z3="1.05383"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.22997"
                        y3="1.53781"
                        z3="-2.00549"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.05962"
                        y3="3.14094"
                        z3="-1.21706"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5659"
                        y3="-0.8052"
                        z3="1.67633"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.86677"
                        y3="-0.55987"
                        z3="-0.04311"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.53722"
                        y3="3.72352"
                        z3="0.10631"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.86106"
                        y3="4.00858"
                        z3="-0.47464"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.15806"
                        y3="3.64776"
                        z3="1.2628"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6423"
                        y3="0.60499"
                        z3="-1.70255"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.45189"
                        y3="2.33332"
                        z3="-2.1562"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.98685"
                        y3="1.77205"
                        z3="-1.40547"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.36441"
                        y3="-2.94899"
                        z3="0.73816"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.30335"
                        y3="3.67687"
                        z3="-1.2287"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.60078"
                        y3="3.1524"
                        z3="-0.4240"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.63951"
                        y3="-1.96145"
                        z3="-2.72904"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.98908"
                        y3="-1.10714"
                        z3="-1.87997"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.16046"
                        y3="-2.84723"
                        z3="-2.32637"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.69471"
                        y3="-4.90859"
                        z3="-0.37385"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.44689"
                        y3="-4.4961"
                        z3="1.36271"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.36391"
                        y3="-5.95491"
                        z3="0.66315"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.79402"
                        y3="-1.90337"
                        z3="0.19612"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.13846"
                        y3="-1.3302"
                        z3="1.87161"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.05488"
                        y3="-2.76188"
                        z3="1.60042"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.22889"
                        y3="1.36925"
                        z3="1.36408"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.66919"
                        y3="2.05508"
                        z3="-0.20769"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.09323"
                        y3="2.77084"
                        z3="1.3558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a54" order="S"/>
                  <bond atomRefs2="a27 a55" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
               </bondArray>
               <formula concise="C 22 H 28 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">342.23969999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,27,25,26,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,4,2,3,1/E:(1,2)/CRV:7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:55OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s1;s2;s3;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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-25287.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=000182680-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182680</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 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 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="55">15.9949146 15.9949146 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 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="55">0 0 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 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="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000220 0.000069 0.054502 0.011713</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">-6.605930e-06</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">2669.5875320180</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">760</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">99</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C22H28NO4(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.216943"
                                 y3="2.335731"
                                 z3="0.913848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.78691"
                                 y3="4.192176"
                                 z3="0.087232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.380148"
                                 y3="0.730789"
                                 z3="-1.009221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.356554"
                                 y3="-1.272193"
                                 z3="-0.711921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.385312"
                                 y3="-1.74514"
                                 z3="-0.136558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.847034"
                                 y3="-1.449987"
                                 z3="-0.19035">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.070296"
                                 y3="-0.871603"
                                 z3="-1.213139">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.566805"
                                 y3="0.054634"
                                 z3="-0.200136">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.065611"
                                 y3="-2.105017"
                                 z3="0.975407">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.972428"
                                 y3="0.614695"
                                 z3="-0.874045">
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
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                                 y3="1.021999"
                                 z3="-0.491831">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.643512"
                                 y3="-3.20542"
                                 z3="-0.488336">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.451662"
                                 z3="1.238265">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.223499"
                                 y3="0.453566"
                                 z3="0.11457">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.410052"
                                 y3="-1.902768"
                                 z3="0.664131">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.81226"
                                 y3="-0.615629"
                                 z3="0.194026">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.223843"
                                 y3="2.390598"
                                 z3="-0.436487">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.039673"
                                 y3="1.838576"
                                 z3="0.334451">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.945154"
                                 y3="2.816087"
                                 z3="-0.020268">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.342671"
                                 y3="-2.946502"
                                 z3="0.771841">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.137209"
                                 y3="-0.440604"
                                 z3="-0.30751">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.081755"
                                 y3="-1.517006"
                                 z3="-0.191472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.685523"
                                 y3="-2.746549"
                                 z3="0.378277">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.643458"
                                 y3="1.743616"
                                 z3="2.199544">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.525364"
                                 y3="4.83004"
                                 z3="-0.171803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.679645"
                                 y3="1.437703"
                                 z3="-0.936844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.344442"
                                 y3="-2.35949"
                                 z3="-0.65613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.524101"
                                 y3="-1.926097"
                                 z3="-1.140304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.548333"
                                 y3="-1.09936"
                                 z3="-2.158968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.117338"
                                 y3="-1.212778"
                                 z3="-1.28938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.340817"
                                 y3="-1.610157"
                                 z3="1.927655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.272949"
                                 y3="-3.185251"
                                 z3="1.070258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.296236"
                                 y3="1.177493"
                                 z3="-1.769433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.693608"
                                 y3="0.882934"
                                 z3="-0.077545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.724881"
                                 y3="-3.40192"
                                 z3="-0.420242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.106892"
                                 y3="-3.858077"
                                 z3="0.214023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.293921"
                                 y3="-3.3955"
                                 z3="-1.514597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.648645"
                                 y3="-0.457409"
                                 z3="1.572151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.627098"
                                 y3="-2.214287"
                                 z3="1.949123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.073343"
                                 y3="-1.488025"
                                 z3="1.164513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.959169"
                                 y3="3.164019"
                                 z3="-0.6806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.032694"
                                 y3="-3.925717"
                                 z3="1.152212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.400236"
                                 y3="-3.568737"
                                 z3="0.468035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.786537"
                                 y3="1.676469"
                                 z3="2.895002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.094823"
                                 y3="0.74617"
                                 z3="2.06131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.394102"
                                 y3="2.442959"
                                 z3="2.59789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.198687"
                                 y3="4.709638"
                                 z3="0.689198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.994497"
                                 y3="4.398304"
                                 z3="-1.073919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.280815"
                                 y3="5.889736"
                                 z3="-0.338278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.052291"
                                 y3="1.473391"
                                 z3="0.101352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.421136"
                                 y3="0.94764"
                                 z3="-1.584456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.452795"
                                 y3="2.455038"
                                 z3="-1.288752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.248465"
                                 y3="-1.944196"
                                 z3="-1.123262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.562438"
                                 y3="-2.647912"
                                 z3="0.389427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.997978"
                                 y3="-3.240093"
                                 z3="-1.228987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a54" order="S"/>
                           <bond atomRefs2="a27 a55" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 28 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">342.23969999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,27,25,26,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,4,2,3,1/E:(1,2)/CRV:7.3,8.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4/rA:55OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s1;s2;s3;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2454677 0.1684638 0.1109543</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= 23871 NPrTT= 120946 LenC2= 20750 LenP2D= 63834.</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= 326 RedAO= T EigKep= 2.26D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 317 317 317 317 317 MxSgAt= 55 MxSgA2= 55.</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">-1208.58078278787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.66585014549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085067357620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.89106572304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225215577554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.91788685632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026821133273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.92984136460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011954508283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93333761551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003496250908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93341484326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077227750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93343727194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022428684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93343946750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002195554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93353739405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097926556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354870825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011314199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354568422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003024027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354913025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003446022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354922440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354922625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354922641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354922647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.93354922644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1208.93354923</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">1.202991774482e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.134676331055e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.053163475329e+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=      341944 IEndB=      341944 NGot=   939524096 MDV=   939305395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305395 LenY=   939198678</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 939523216 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 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 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 6.58D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.79D+02 1.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 7.55D-01 5.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.72D-04 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">98 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.78D-08 1.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 1.80D-12 1.17D-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= 3.70D-15 3.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 766 with 168 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 269.92 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">336.318 5.127 305.876 -3.580 -11.899 167.569</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">585.328 6.324 584.603 -1.448 -41.025 300.363</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">PT13749.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-16T23:00:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-18.88182 -18.87215 -18.86924 -18.86683 -14.26269 -10.09363 -10.08948 -10.08588 -10.08069 -10.05814 -10.05807 -10.05785 -10.05737 -10.03470 -10.03199 -10.03151 -10.02884 -10.02602 -10.02482 -10.02311 -10.01448 -10.01421 -10.01409 -10.01390 -9.99992 -9.99952 -9.99748 -1.06556 -1.06283 -1.05634 -1.03984 -1.03455 -0.90937 -0.88149 -0.85494 -0.84151 -0.81944 -0.80481 -0.79299 -0.78225 -0.76636 -0.75235 -0.73674 -0.72183 -0.71140 -0.70078 -0.69331 -0.67336 -0.66518 -0.63511 -0.62215 -0.61431 -0.60473 -0.60088 -0.57994 -0.57086 -0.56418 -0.55624 -0.54397 -0.53859 -0.53525 -0.53086 -0.52511 -0.51396 -0.50651 -0.50287 -0.50125 -0.49807 -0.49592 -0.49417 -0.48999 -0.48353 -0.48142 -0.47870 -0.47263 -0.47184 -0.46465 -0.46331 -0.46249 -0.45335 -0.45016 -0.43806 -0.43286 -0.42922 -0.42729 -0.41301 -0.40732 -0.38296 -0.38199 -0.37798 -0.36626 -0.36369 -0.34866 -0.33496 -0.33311 -0.31238 -0.28716 -0.27573 -0.26941</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.16254 -0.13642 -0.12254 -0.10921 -0.10384 -0.07202 -0.06713 -0.06437 -0.06019 -0.05565 -0.04898 -0.03713 -0.03373 -0.02207 -0.02106 -0.01883 -0.01239 -0.00668 0.00067 0.00420 0.00575 0.00889 0.01407 0.01927 0.02284 0.02443 0.03222 0.03938 0.04198 0.04535 0.05221 0.05307 0.06158 0.06404 0.06670 0.07625 0.07986 0.08104 0.08296 0.08850 0.09010 0.09144 0.09409 0.10208 0.10386 0.10762 0.11310 0.11668 0.11859 0.12428 0.12762 0.13427 0.13719 0.13940 0.14167 0.14878 0.15316 0.15961 0.16141 0.16449 0.17271 0.17556 0.17923 0.18239 0.18759 0.19177 0.19861 0.20020 0.21034 0.21373 0.21434 0.21645 0.22080 0.22637 0.22957 0.23062 0.23116 0.24243 0.24681 0.25105 0.25641 0.25893 0.26080 0.27204 0.27838 0.28115 0.29024 0.29465 0.29835 0.30618 0.31163 0.31801 0.32391 0.33247 0.33670 0.33967 0.34618 0.35425 0.35714 0.36407 0.36583 0.37232 0.37889 0.38775 0.39258 0.40142 0.40891 0.42006 0.42780 0.43626 0.44931 0.45866 0.47343 0.48559 0.48768 0.49068 0.50539 0.51463 0.51889 0.53134 0.54024 0.54893 0.56215 0.58458 0.60752 0.62758 0.63244 0.64481 0.65590 0.68661 0.69136 0.69274 0.70542 0.71277 0.72021 0.72592 0.74561 0.76143 0.76457 0.77513 0.78088 0.78322 0.79524 0.80408 0.82019 0.82119 0.83601 0.83957 0.85566 0.86840 0.88348 0.89018 0.89300 0.89824 0.90944 0.93017 0.93375 0.94070 0.95065 0.96431 0.97139 0.97455 0.98474 0.99147 0.99521 0.99994 1.01639 1.02180 1.02563 1.02798 1.03674 1.04544 1.04902 1.05573 1.06601 1.07752 1.08659 1.09614 1.10209 1.11700 1.13455 1.14689 1.15804 1.17396 1.18234 1.19810 1.20864 1.22622 1.24485 1.25608 1.28238 1.30054 1.31566 1.34254 1.39449 1.52269 1.66331 1.69582 1.71191 1.77461 22.18713 22.35984 22.38080 22.43044 22.43395 22.43555 22.44380 22.44974 22.45598 22.47453 22.49811 22.50488 22.53004 22.55612 22.56705 22.57120 22.61452 22.63754 22.65006 22.66243 22.71577 22.73698 31.33791 41.47169 41.47548 41.48192 41.51626</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O 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 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="55">-0.301262 -0.266953 -0.275482 -0.278068 -0.110356 -0.179793 -0.410817 0.038183 -0.681958 -0.567145 0.384729 -0.565392 -0.611356 0.172404 0.457876 0.002218 -0.569741 0.062457 0.185026 -0.522044 0.110642 0.217875 -0.360478 -0.523181 -0.495360 -0.486080 -0.532332 0.283418 0.285872 0.267225 0.249546 0.230628 0.271955 0.253159 0.262823 0.262530 0.267169 0.300545 0.274029 0.261731 0.273615 0.245235 0.256110 0.227263 0.245331 0.247119 0.249347 0.222984 0.242947 0.220253 0.254998 0.232045 0.256529 0.230090 0.231892</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.301262 -0.266953 -0.275482 -0.278068 -0.110356 0.103625 0.142281 0.038183 -0.201784 -0.042031 0.384729 0.227130 0.224949 0.172404 0.457876 0.002218 -0.296126 0.062457 0.185026 -0.276809 0.110642 0.217875 -0.104369 0.196533 0.219918 0.221217 0.186178</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.89720325e+00 -2.91824024e+00 2.79100518e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36317683e+02 5.12706516e+00 3.05875985e+02 -3.57967619e+00 -1.18990303e+01 1.67569454e+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">-64.7284 -0.0008 0.0001 0.0004 2.2078 9.4674 10.2572 33.1032 39.0937</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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      </module>
   </module>
</module>
