<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.66611"
                        y3="2.57267"
                        z3="0.52863"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.62222"
                        y3="2.58443"
                        z3="-0.58463"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.58215"
                        y3="1.44472"
                        z3="1.12413"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.51379"
                        y3="1.41166"
                        z3="-1.17355"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.01792"
                        y3="-1.60374"
                        z3="0.02746"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.5186"
                        y3="2.94451"
                        z3="2.57129"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.45369"
                        y3="2.88886"
                        z3="-2.64674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.66021"
                        y3="0.53077"
                        z3="-0.29404"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.64091"
                        y3="0.55401"
                        z3="0.29715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.02476"
                        y3="-0.81311"
                        z3="-0.47791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.04033"
                        y3="-0.77516"
                        z3="0.51052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.22358"
                        y3="-1.37467"
                        z3="-1.10557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25393"
                        y3="-1.28488"
                        z3="1.15491"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.45725"
                        y3="1.72451"
                        z3="-0.65453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.41525"
                        y3="1.77205"
                        z3="0.62364"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.05247"
                        y3="-3.07113"
                        z3="0.01173"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.48958"
                        y3="-1.1119"
                        z3="-0.56118"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1689"
                        y3="-1.94603"
                        z3="2.3922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.10941"
                        y3="-2.16334"
                        z3="-2.26349"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.50378"
                        y3="-1.09239"
                        z3="0.54823"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.63124"
                        y3="-1.64252"
                        z3="-1.16737"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.32825"
                        y3="-2.42478"
                        z3="3.00603"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.25516"
                        y3="-2.69097"
                        z3="-2.86258"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6593"
                        y3="-1.57332"
                        z3="1.1699"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.51673"
                        y3="-2.43375"
                        z3="-2.31454"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.57372"
                        y3="-2.24267"
                        z3="2.39449"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.69856"
                        y3="2.23809"
                        z3="1.3823"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.63927"
                        y3="2.21152"
                        z3="-1.44101"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.66373"
                        y3="3.08004"
                        z3="3.49637"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.5914"
                        y3="2.98851"
                        z3="-3.58559"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.44138"
                        y3="1.48065"
                        z3="-1.09556"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.88609"
                        y3="2.43165"
                        z3="-1.29284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8291"
                        y3="2.49168"
                        z3="1.23347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.40018"
                        y3="1.5573"
                        z3="1.07794"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.97106"
                        y3="-3.48921"
                        z3="-0.00652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.56748"
                        y3="-3.4655"
                        z3="0.90651"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.59356"
                        y3="-3.43994"
                        z3="-0.87941"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.58134"
                        y3="-0.47961"
                        z3="0.33195"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.20181"
                        y3="-2.06981"
                        z3="2.87675"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.12935"
                        y3="-2.34987"
                        z3="-2.69867"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.57206"
                        y3="-0.54775"
                        z3="-0.40223"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.61232"
                        y3="-1.43325"
                        z3="-0.7428"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.26312"
                        y3="-2.93567"
                        z3="3.96472"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.16655"
                        y3="-3.29949"
                        z3="-3.76045"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.62849"
                        y3="-1.41929"
                        z3="0.69732"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.40794"
                        y3="-2.84568"
                        z3="-2.78366"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.47542"
                        y3="-2.61681"
                        z3="2.87511"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.81435"
                        y3="3.67831"
                        z3="2.60458"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.76102"
                        y3="3.6334"
                        z3="-2.68859"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.23024"
                        y3="4.01121"
                        z3="3.33221"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.29117"
                        y3="3.06195"
                        z3="4.53506"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.36276"
                        y3="2.22876"
                        z3="3.37305"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.17108"
                        y3="3.91599"
                        z3="-3.44915"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.20817"
                        y3="2.95078"
                        z3="-4.61988"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.28091"
                        y3="2.13157"
                        z3="-3.44915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C 23 H 25 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2637999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/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-9791.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=000192014.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">000192014</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">14 27 15 28 27 28 10 11 16 27 29 48 28 30 49 9 10 14 11 15 12 13 17 19 18 20 31 32 33 34 35 36 37 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.4707 1.3808 1.4706 1.3809 1.2152 1.2149 1.4027 1.4019 1.4679 1.3947 1.4783 1.0176 1.3954 1.4784 1.0178 1.4293 1.4045 1.4799 1.4042 1.4798 1.4651 1.4656 1.4029 1.4056 1.4054 1.4026 1.1057 1.1107 1.1106 1.1057 1.1058 1.1052 1.1059 1.3973 1.0981 1.3965 1.0887 1.3964 1.0884 1.3975 1.0976 1.3983 1.0893 1.3994 1.0883 1.3993 1.0883 1.3982 1.0892 1.0881 1.0881 1.1022 1.1036 1.1084 1.1022 1.1036 1.1083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 15 10 10 11 27 27 29 28 28 30 9 9 10 8 8 11 5 5 8 5 5 9 10 10 17 11 11 18 1 1 1 8 8 31 2 2 2 9 9 33 5 5 5 35 35 36 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 3 2 2 4 6 6 6 50 50 51 7 7 7 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">27 28 11 16 16 29 48 48 30 49 49 10 14 14 11 15 15 8 12 12 9 13 13 17 19 19 18 20 20 8 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 3 6 6 4 7 7 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">117.6339 117.6461 109.4587 125.2455 125.2666 118.6829 118.8443 116.7116 118.6267 118.761 116.6348 107.8168 125.3025 126.8772 107.8422 125.519 126.6387 107.4093 123.1293 129.4358 107.4373 123.3587 129.1662 120.0245 120.1001 119.8705 120.0397 119.9989 119.9519 110.2252 108.7649 99.6828 113.4926 112.1215 111.6465 110.3077 99.6418 108.6326 112.2308 113.384 111.7399 110.876 111.04 110.7043 108.0461 108.2711 107.7827 119.8574 119.9239 120.2139 119.8691 119.9358 120.1882 119.9183 119.9105 120.1659 119.8127 119.8744 120.3018 120.2586 119.5928 120.1482 120.1445 119.8991 119.9555 120.1481 119.8958 119.9554 120.2478 119.6082 120.1432 119.9451 120.0563 119.998 119.968 119.9833 120.0476 124.7851 107.9298 127.2725 124.8487 107.8687 127.2679 112.4803 109.0224 110.3947 109.1186 107.9464 107.7593 112.509 109.0023 110.393 109.111 107.9497 107.7558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">27 27 27 14 14 28 28 28 15 15 11 11 16 16 10 10 16 16 10 10 10 11 11 11 29 29 48 48 27 27 27 48 48 48 30 30 49 49 28 28 28 49 49 49 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 11 5 5 8 8 5 5 9 9 10 10 19 19 10 10 17 17 11 11 20 20 11 11 18 18 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">14 14 14 27 27 15 15 15 28 28 10 10 10 10 11 11 11 11 16 16 16 16 16 16 27 27 27 27 29 29 29 29 29 29 28 28 28 28 30 30 30 30 30 30 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">8 31 32 3 6 9 33 34 4 7 8 12 8 12 9 13 9 13 35 36 37 35 36 37 1 3 1 3 50 51 52 50 51 52 2 4 2 4 53 54 55 53 54 55 11 15 11 15 5 12 5 12 1 31 32 1 31 32 5 13 5 13 2 33 34 2 33 34 17 19 17 19 18 20 18 20 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-82.8338 42.185 159.1332 -13.0679 165.7203 -80.665 161.1667 44.1814 -12.9823 165.71 -0.763 177.5539 -178.8793 -0.5623 -0.455 177.4923 177.6608 -4.3919 -25.8851 -146.0132 94.3037 156.2905 36.1624 -83.5207 162.5062 -18.7445 10.0986 -171.1521 -93.6136 145.2149 27.0249 59.3739 -61.7976 -179.9875 162.1941 -19.1544 10.2859 -171.0627 -93.4039 145.4294 27.257 59.0928 -62.0738 179.7538 -1.9557 178.1913 178.6837 -1.1692 1.6619 -176.5131 -178.9905 2.8345 -57.396 -179.6687 52.6792 123.365 1.0923 -126.5598 1.4757 -176.3128 -178.6734 3.538 -58.0119 52.1199 179.9031 122.1625 -127.7057 0.0775 120.05 -60.7582 -62.0295 117.1623 -66.001 115.117 111.4728 -67.4092 179.609 0.3951 0.4154 -178.7985 -179.6689 -0.5076 -0.4759 178.6853 -179.7018 -0.6554 -0.8193 178.2272 179.6323 0.8373 0.7493 -178.0457 -0.0272 -179.8146 179.1844 -0.6029 0.2621 179.9209 -178.782 0.8768 0.1479 179.8498 -179.0112 0.6907 -0.123 -179.8122 178.6668 -1.0224 -0.3016 179.9715 179.4845 -0.2424 0.3644 -179.9988 -179.2942 0.3426 0.2407 179.9677 -179.461 0.2661 -0.4348 179.9287 179.2527 -0.3838</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">286</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= 26565 NPrTT= 136165 LenC2= 22073 LenP2D= 66242.</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= 350 RedAO= T EigKep= 5.98D-04 NBF= 350</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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 286</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00085 0.00387 0.00655 0.00736 0.00788 0.00805 0.01081 0.01132 0.01219 0.01305 0.01312 0.01423 0.01535 0.01600 0.01661 0.01758 0.01760 0.01772 0.01880 0.01972 0.01979 0.02033 0.02047 0.02077 0.02091 0.02104 0.02104 0.02105 0.02108 0.02112 0.02114 0.02118 0.02120 0.02120 0.02121 0.02279 0.02407 0.02707 0.03093 0.03954 0.06825 0.07065 0.07094 0.07120 0.07145 0.07292 0.07375 0.07496 0.07633 0.07686 0.08003 0.08519 0.11761 0.11875 0.14057 0.14120 0.15054 0.15778 0.15945 0.15986 0.15995 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16028 0.16046 0.16069 0.16078 0.16148 0.16215 0.21455 0.21984 0.21999 0.22002 0.22005 0.22007 0.22272 0.22525 0.23306 0.23504 0.24786 0.24861 0.24894 0.24954 0.24978 0.24996 0.25006 0.25047 0.25060 0.25236 0.25604 0.26527 0.31041 0.31410 0.32543 0.32688 0.32774 0.32826 0.33039 0.33057 0.33074 0.33102 0.33261 0.33283 0.33333 0.33435 0.33441 0.33862 0.33924 0.34533 0.34616 0.34756 0.34839 0.34898 0.34915 0.34975 0.35014 0.35017 0.35027 0.35033 0.35063 0.35457 0.36086 0.36176 0.36691 0.38669 0.41037 0.41463 0.41646 0.41683 0.42139 0.42448 0.43696 0.44616 0.44708 0.45022 0.45062 0.45250 0.45452 0.45860 0.45895 0.46000 0.46140 0.46325 0.46599 0.47351 0.48517 0.48984 0.67808 0.77429 0.92928 0.98567</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.97813295D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096082 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000024 0.003274 0.000961</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">-4.769425e-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">14 27 15 28 27 28 10 11 16 27 29 48 28 30 49 9 10 14 11 15 12 13 17 19 18 20 31 32 33 34 35 36 37 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.5099 1.4032 1.5093 1.4037 1.2604 1.2602 1.4095 1.409 1.4722 1.3781 1.4639 1.02 1.3783 1.4639 1.02 1.4429 1.4107 1.4992 1.4091 1.499 1.484 1.4851 1.423 1.4248 1.425 1.4215 1.1023 1.1014 1.1012 1.1025 1.1008 1.099 1.1054 1.4126 1.0955 1.4113 1.097 1.4112 1.0961 1.4132 1.0952 1.4141 1.0959 1.415 1.096 1.4147 1.096 1.4139 1.0959 1.0959 1.0959 1.1063 1.1059 1.1016 1.1063 1.1059 1.1016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 15 10 10 11 27 27 29 28 28 30 9 9 10 8 8 11 5 5 8 5 5 9 10 10 17 11 11 18 1 1 1 8 8 31 2 2 2 9 9 33 5 5 5 35 35 36 12 12 21 13 13 22 12 12 23 13 13 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 3 2 2 4 6 6 6 50 50 51 7 7 7 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">27 28 11 16 16 29 48 48 30 49 49 10 14 14 11 15 15 8 12 12 9 13 13 17 19 19 18 20 20 8 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 3 6 6 4 7 7 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">117.1396 116.9871 109.704 125.0388 125.098 122.2148 117.1667 120.603 122.2095 117.1622 120.6113 107.7539 125.2255 126.9259 107.7912 125.6144 126.5012 107.3008 122.6612 129.9179 107.3708 122.7361 129.6013 120.4681 121.0435 118.4716 120.4594 120.8978 118.6173 112.0743 108.7128 101.156 111.9884 111.7494 110.636 111.9548 101.2028 108.6697 112.0163 111.7612 110.7357 109.651 109.8261 111.2791 109.2845 108.7443 108.0137 120.3939 119.442 120.1633 120.8546 119.4433 119.6651 120.9244 119.6491 119.4021 120.3201 119.2943 120.3787 120.6802 119.2392 120.0798 120.1004 119.7458 120.1488 120.1548 119.7038 120.1374 120.6566 119.2898 120.0535 119.3692 120.3796 120.2505 119.4378 120.2136 120.3464 125.3435 109.0031 125.6473 125.3396 108.968 125.6864 111.5178 111.2924 107.8134 108.8676 108.6167 108.6528 111.5258 111.3023 107.8077 108.8619 108.6068 108.6555</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">27 27 27 14 14 28 28 28 15 15 11 11 16 16 10 10 16 16 10 10 10 11 11 11 29 29 48 48 27 27 27 48 48 48 30 30 49 49 28 28 28 49 49 49 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 11 5 5 8 8 5 5 9 9 10 10 19 19 10 10 17 17 11 11 20 20 11 11 18 18 12 12 38 38 13 13 39 39 12 12 40 40 13 13 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">14 14 14 27 27 15 15 15 28 28 10 10 10 10 11 11 11 11 16 16 16 16 16 16 27 27 27 27 29 29 29 29 29 29 28 28 28 28 30 30 30 30 30 30 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">8 31 32 3 6 9 33 34 4 7 8 12 8 12 9 13 9 13 35 36 37 35 36 37 1 3 1 3 50 51 52 50 51 52 2 4 2 4 53 54 55 53 54 55 11 15 11 15 5 12 5 12 1 31 32 1 31 32 5 13 5 13 2 33 34 2 33 34 17 19 17 19 18 20 18 20 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-84.9512 39.3784 155.8701 -5.6248 175.235 -83.544 156.9924 40.3831 -5.6891 175.1615 -1.0566 175.3193 -176.6564 -0.2804 -0.7707 173.5684 174.8258 -10.8351 -33.3512 -153.452 86.9972 151.7137 31.6129 -87.9379 178.3285 -0.8085 -0.247 -179.3839 -117.1893 121.0257 1.9621 61.3382 -60.4468 -179.5104 178.2734 -0.8722 -0.2376 -179.3832 -117.1405 121.0691 2.0 61.3202 -60.4703 -179.5394 -2.9262 -179.5963 -179.5863 3.7435 2.428 -173.5935 179.015 2.9936 -57.3076 -179.7949 55.434 126.6723 4.185 -120.5861 2.2571 -171.5609 178.8894 5.0715 -58.1463 54.7429 179.6764 125.7989 -121.3119 3.6216 129.5465 -51.9677 -54.9665 123.5193 -55.3337 126.5258 117.6482 -60.4923 178.9492 -0.7336 0.425 -179.2579 -179.3322 -1.1432 -0.8168 177.3721 -179.4191 -1.6389 -1.2367 176.5434 179.0044 -0.0403 0.8303 -178.2144 0.2811 179.9575 -180.0384 -0.3619 0.6033 179.7838 -177.1719 2.0086 0.5024 179.7715 -177.691 1.5781 0.2057 -179.9449 179.24 -0.9106 -0.6052 179.7046 179.7211 0.0309 0.4496 179.9142 -178.7276 0.737 0.2147 179.9053 -179.0511 0.6395 -0.8539 179.6823 179.2978</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.666113"
                                 y3="2.572672"
                                 z3="0.528631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.622218"
                                 y3="2.584434"
                                 z3="-0.584629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.582149"
                                 y3="1.444719"
                                 z3="1.124129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.513792"
                                 y3="1.411663"
                                 z3="-1.173548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.017916"
                                 y3="-1.603736"
                                 z3="0.027455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.5186"
                                 y3="2.944512"
                                 z3="2.571294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.453689"
                                 y3="2.888863"
                                 z3="-2.646738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.66021"
                                 y3="0.530774"
                                 z3="-0.294041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.640913"
                                 y3="0.554009"
                                 z3="0.297148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.024764"
                                 y3="-0.813109"
                                 z3="-0.477912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.040329"
                                 y3="-0.775157"
                                 z3="0.510518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.223577"
                                 y3="-1.374674"
                                 z3="-1.105567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.253927"
                                 y3="-1.284878"
                                 z3="1.154913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.457247"
                                 y3="1.724506"
                                 z3="-0.654529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.41525"
                                 y3="1.772054"
                                 z3="0.623642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.05247"
                                 y3="-3.071128"
                                 z3="0.011726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.489582"
                                 y3="-1.111903"
                                 z3="-0.56118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.168895"
                                 y3="-1.946027"
                                 z3="2.392203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.109411"
                                 y3="-2.163339"
                                 z3="-2.263493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.503784"
                                 y3="-1.09239"
                                 z3="0.548225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.631236"
                                 y3="-1.642522"
                                 z3="-1.167369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.32825"
                                 y3="-2.424785"
                                 z3="3.006028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.255161"
                                 y3="-2.690969"
                                 z3="-2.862582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.659304"
                                 y3="-1.573316"
                                 z3="1.169896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.516728"
                                 y3="-2.433746"
                                 z3="-2.31454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.573716"
                                 y3="-2.242668"
                                 z3="2.394489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.698555"
                                 y3="2.238088"
                                 z3="1.382302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.639272"
                                 y3="2.211517"
                                 z3="-1.441013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.663733"
                                 y3="3.080042"
                                 z3="3.496374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.591398"
                                 y3="2.98851"
                                 z3="-3.58559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.441383"
                                 y3="1.480654"
                                 z3="-1.09556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.88609"
                                 y3="2.431652"
                                 z3="-1.292844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.829095"
                                 y3="2.491682"
                                 z3="1.23347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.400184"
                                 y3="1.557295"
                                 z3="1.07794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.971063"
                                 y3="-3.489206"
                                 z3="-0.006516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.567483"
                                 y3="-3.465503"
                                 z3="0.906507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.593556"
                                 y3="-3.439935"
                                 z3="-0.879411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.58134"
                                 y3="-0.479608"
                                 z3="0.331954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.201806"
                                 y3="-2.069806"
                                 z3="2.876747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.129354"
                                 y3="-2.349873"
                                 z3="-2.698666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.572057"
                                 y3="-0.54775"
                                 z3="-0.40223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.612315"
                                 y3="-1.433249"
                                 z3="-0.742802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.263116"
                                 y3="-2.935665"
                                 z3="3.964716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.166552"
                                 y3="-3.299485"
                                 z3="-3.760453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.62849"
                                 y3="-1.419293"
                                 z3="0.697315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.407936"
                                 y3="-2.845677"
                                 z3="-2.783658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.475422"
                                 y3="-2.616808"
                                 z3="2.875107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.814351"
                                 y3="3.678305"
                                 z3="2.604583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.761018"
                                 y3="3.633403"
                                 z3="-2.688593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.230237"
                                 y3="4.011207"
                                 z3="3.332212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.291169"
                                 y3="3.061945"
                                 z3="4.535056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.362756"
                                 y3="2.228755"
                                 z3="3.373055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.171085"
                                 y3="3.915992"
                                 z3="-3.449147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.208169"
                                 y3="2.950782"
                                 z3="-4.619875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.28091"
                                 y3="2.13157"
                                 z3="-3.449151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1618043 0.1088215 0.0984128</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-14.02083 -14.02040 -10.03439 -10.03385 -9.93984 -9.93968 -9.92746 -9.92619 -9.92601 -9.91930 -9.91887 -9.90607 -9.90589 -9.89746 -9.89710 -9.89690 -9.89642 -9.89641 -9.89585 -9.89313 -9.89266 -9.88615 -9.88520 -9.88420 -9.88394 -1.01408 -1.01334 -0.93363 -0.93198 -0.89866 -0.84224 -0.84168 -0.78041 -0.77547 -0.74198 -0.71123 -0.68166 -0.67476 -0.67433 -0.67037 -0.66968 -0.63352 -0.63250 -0.60956 -0.58722 -0.55848 -0.54357 -0.53957 -0.53715 -0.52853 -0.52369 -0.50841 -0.49150 -0.48753 -0.46660 -0.45924 -0.45845 -0.43110 -0.42386 -0.42236 -0.42192 -0.41419 -0.41356 -0.40284 -0.40193 -0.39524 -0.39307 -0.38978 -0.38509 -0.38146 -0.38054 -0.37786 -0.37659 -0.36431 -0.36279 -0.36119 -0.35298 -0.35203 -0.34544 -0.34350 -0.33992 -0.33925 -0.32226 -0.32129 -0.31254 -0.30051 -0.29928 -0.29328 -0.28951 -0.28687 -0.27962 -0.24407 -0.24137 -0.23025 -0.22988 -0.22910 -0.22014 -0.21988 -0.21857 -0.21364 -0.21336 -0.19631 -0.16956</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.03717 -0.03579 -0.02781 -0.02670 0.00441 0.00744 0.01197 0.01415 0.05959 0.06585 0.08622 0.09304 0.09697 0.10219 0.10566 0.10806 0.10878 0.11471 0.11589 0.11923 0.12196 0.12343 0.13576 0.13931 0.14173 0.14563 0.14647 0.14887 0.15025 0.15293 0.15447 0.15625 0.16436 0.16535 0.17263 0.17469 0.17893 0.18203 0.18678 0.18778 0.19553 0.19992 0.20148 0.20555 0.21118 0.21363 0.22243 0.22676 0.22721 0.23013 0.23357 0.23811 0.24192 0.24364 0.25243 0.25602 0.25872 0.26133 0.26861 0.27572 0.27673 0.28856 0.29049 0.29553 0.29686 0.30139 0.30657 0.31427 0.31557 0.31651 0.32304 0.33148 0.33198 0.34224 0.34282 0.34877 0.35479 0.35865 0.36082 0.36486 0.37222 0.37394 0.37497 0.38018 0.38257 0.38516 0.38761 0.39206 0.39239 0.39940 0.40960 0.41301 0.41781 0.42164 0.42435 0.42852 0.43378 0.44133 0.44621 0.44850 0.45683 0.46105 0.46345 0.47672 0.48248 0.48542 0.49248 0.49772 0.50395 0.51293 0.52119 0.52198 0.52419 0.53186 0.53864 0.55310 0.55379 0.55917 0.56332 0.56839 0.57219 0.59335 0.59544 0.60979 0.61043 0.62057 0.62649 0.63161 0.63447 0.64957 0.65831 0.66302 0.66933 0.67702 0.69397 0.69961 0.70632 0.70944 0.71358 0.74597 0.75173 0.76181 0.76963 0.77246 0.78958 0.79204 0.81885 0.82676 0.84701 0.85838 0.86507 0.87954 0.89520 0.89966 0.90605 0.91588 0.91851 0.92579 0.92825 0.93969 0.94551 0.95594 0.96104 0.97276 0.97653 0.98385 0.99204 1.00635 1.01634 1.02957 1.05211 1.05385 1.05862 1.07353 1.07396 1.08453 1.09207 1.09714 1.10474 1.11281 1.11968 1.13129 1.13547 1.14382 1.14920 1.16295 1.17504 1.18214 1.20008 1.20725 1.21096 1.21718 1.22516 1.26058 1.27919 1.28565 1.28959 1.29413 1.30338 1.32447 1.34104 1.39613 1.42410 1.43313 1.43922 1.52755 1.52921 1.54746 1.69708 1.70331 1.75484 1.78508 22.29928 22.37661 22.39465 22.42597 22.48710 22.54396 22.54427 22.56149 22.56602 22.57301 22.57376 22.59139 22.61455 22.63685 22.64437 22.68798 22.70272 22.71041 22.72058 22.74912 22.81253 22.81499 22.86497 31.47316 31.47482 31.53790 41.53582 41.54267 41.55544 41.55594</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="350">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 x3="3.572114"
                                 y3="3.206829"
                                 z3="-3.629414">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.479614"
                                 y3="1.408809"
                                 z3="-1.033627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.950247"
                                 y3="2.319814"
                                 z3="-1.372644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.895809"
                                 y3="2.381923"
                                 z3="1.297757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.442665"
                                 y3="1.485654"
                                 z3="0.994638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.929154"
                                 y3="-3.553768"
                                 z3="0.065461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.728395"
                                 y3="-3.521925"
                                 z3="0.751296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.498745"
                                 y3="-3.481511"
                                 z3="-1.016964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.651802"
                                 y3="-0.370804"
                                 z3="0.182215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.165569"
                                 y3="-2.378036"
                                 z3="2.717912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.157133"
                                 y3="-2.652522"
                                 z3="-2.555821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.689863"
                                 y3="-0.39655"
                                 z3="-0.213449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.692828"
                                 y3="-1.324837"
                                 z3="-0.897572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.192407"
                                 y3="-3.27938"
                                 z3="3.867199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.194111"
                                 y3="-3.629619"
                                 z3="-3.608933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.722755"
                                 y3="-1.271414"
                                 z3="0.956342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.481563"
                                 y3="-2.970523"
                                 z3="-2.791083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.488028"
                                 y3="-2.730451"
                                 z3="2.993141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.878396"
                                 y3="3.943941"
                                 z3="2.431642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.826867"
                                 y3="3.905456"
                                 z3="-2.547838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.185857"
                                 y3="4.229975"
                                 z3="3.555871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.147999"
                                 y3="3.112608"
                                 z3="4.511055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.338727"
                                 y3="2.456215"
                                 z3="3.341853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.130899"
                                 y3="4.159892"
                                 z3="-3.686836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.090947"
                                 y3="3.01507"
                                 z3="-4.6065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.285252"
                                 y3="2.393205"
                                 z3="-3.422092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1519352 0.1074038 0.0934207</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= 333 334 334 334 334 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= 26565 NPrTT= 136165 LenC2= 21882 LenP2D= 65394.</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= 350 RedAO= T EigKep= 6.69D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 333 333 333 333 333 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">-1354.35355956527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.33417220765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.019387357621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.71212572120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.377953513547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.67428800474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037837716459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.85162814902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177340144276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87672777771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025099628697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87837138072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001643603011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87858250312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211122400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87859280610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010302973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87869113474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098328646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87870943991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018305162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87870593569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003504220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87870999631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004060624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87871011096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87871011449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87871011460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87871011468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.87871011467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1354.87871011</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">1.349517288586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.996568491043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.374949315445e+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=      390360 IEndB=      390360 NGot=   939524096 MDV=   939273227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939273227 LenY=   939150286</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">4.50241873e-02 5.15495823e-01 1.06137975e-03</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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008169146 0.016300143 0.005893654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008420311 0.016366843 -0.006271512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047372845 -0.037192680 -0.007413620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046846241 -0.037420651 0.007997472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001628904 -0.003501860 0.002177596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023256755 -0.001575415 0.000713521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023202576 -0.001688899 -0.000842220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553906 -0.009236947 -0.002330081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003717014 -0.009397975 0.002397595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005437230 0.005405731 0.004367842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006545844 0.005549288 -0.004696085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008895404 0.001525995 0.003594499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008043772 0.001420772 -0.003485922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001119475 0.008463790 -0.015341527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043121 0.008864264 0.014931732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520188 -0.006277692 0.000117680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004927425 0.007144468 0.011807596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003389158 -0.003048390 0.003544415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003288892 -0.003419483 -0.003199522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409558 0.005099038 -0.012374691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008861867 0.002220712 0.003313295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856649 -0.005448176 0.009390618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419477 -0.006291100 -0.008536404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008780435 0.001652282 -0.003912685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009114342 -0.004116571 -0.004759793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009109447 -0.003777523 0.004756359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043414981 0.039136626 0.023175485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043206314 0.039173288 -0.023813504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004285851 -0.006833694 0.004807384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004496255 -0.006972408 -0.004732436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002932296 -0.001346564 -0.001547873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003754968 -0.006896764 -0.002107030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003942103 -0.006783918 0.002390455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002890132 -0.001559421 0.001729663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001855386 0.003856913 -0.000456069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483677 0.003112920 -0.001792491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057239 -0.000831261 -0.000036076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812452 -0.001915805 -0.003453904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004687525 0.000071437 0.002216770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004782875 -0.000472713 -0.002071192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000798037 -0.001716116 0.003594715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003987614 0.000699332 0.001778422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252989 -0.002467979 0.004800117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000395636 -0.002964858 -0.004488278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028506 0.000526731 -0.001913958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004436073 -0.002186615 -0.002490943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004493332 -0.001938126 0.002572286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088355 -0.001406403 -0.003781276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046001 -0.001309344 0.003871293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001352877 0.003333308 -0.000877213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001161440 0.000911404 0.001177126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005267220 0.002415383 -0.002484872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401848 0.003365551 0.000826619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187413 0.000866655 -0.001212605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005177298 0.002512476 0.002479574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047372845</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011087403</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">-1354.89944819998</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948127199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033072012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948100441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948141913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948145875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948146985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948147027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948147035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89948147033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1354.89948147</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.348309360813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.904856898955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329779755853e+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=      390360 IEndB=      390360 NGot=   939524096 MDV=   939273227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939273227 LenY=   939150286</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="350">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
                     <array dataType="xsd:string" dictRef="x:label" size="350">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="350">-18.786492 -18.786244 -18.736423 -18.736031 -14.045933 -14.026263 -14.026000 -10.036452 -10.036057 -9.945065 -9.944660 -9.928913 -9.928861 -9.927512 -9.927198 -9.926743 -9.914146 -9.913629 -9.902852 -9.902518 -9.901824 -9.901474 -9.901445 -9.900535 -9.898449 -9.897385 -9.892207 -9.891884 -9.890687 -9.889353 -0.993085 -0.992335 -0.913950 -0.912471 -0.897680 -0.845445 -0.845085 -0.773453 -0.768371 -0.741361 -0.708526 -0.678212 -0.673998 -0.673666 -0.667081 -0.666114 -0.638694 -0.636404 -0.611197 -0.586648 -0.556813 -0.542737 -0.537590 -0.536578 -0.531747 -0.524378 -0.505898 -0.489665 -0.485844 -0.463347 -0.461674 -0.455129 -0.433865 -0.425488 -0.424763 -0.417118 -0.413592 -0.410253 -0.405543 -0.400696 -0.392715 -0.390973 -0.387733 -0.382988 -0.381673 -0.378758 -0.377954 -0.374717 -0.364023 -0.362934 -0.360891 -0.354365 -0.354153 -0.345861 -0.345827 -0.338227 -0.336242 -0.324892 -0.319213 -0.310574 -0.302069 -0.300498 -0.294994 -0.290379 -0.286605 -0.282465 -0.242282 -0.239133 -0.234417 -0.223203 -0.221986 -0.219172 -0.218669 -0.217344 -0.214400 -0.214087 -0.199211 -0.170881 -0.046124 -0.039741 -0.032231 -0.030425 0.001022 0.004399 0.006108 0.010198 0.055561 0.065068 0.081830 0.083689 0.091553 0.094588 0.101097 0.102930 0.105472 0.108339 0.109398 0.114841 0.115746 0.120115 0.134066 0.136178 0.138055 0.141735 0.143922 0.145725 0.147332 0.148763 0.149379 0.153238 0.158648 0.163010 0.170041 0.174205 0.177182 0.178410 0.183750 0.186725 0.190024 0.196384 0.198044 0.200226 0.208386 0.214254 0.220515 0.221057 0.226128 0.230438 0.231706 0.233611 0.236225 0.239202 0.240092 0.249157 0.252203 0.257330 0.264187 0.270233 0.277155 0.283728 0.288193 0.292776 0.295228 0.300337 0.303021 0.307571 0.309030 0.318073 0.320389 0.324270 0.328887 0.335468 0.335919 0.346643 0.351573 0.354517 0.358134 0.359810 0.364033 0.368548 0.370278 0.371592 0.375617 0.378899 0.380867 0.387850 0.388912 0.394111 0.400898 0.407105 0.410291 0.414748 0.420173 0.423149 0.425065 0.433250 0.439802 0.445052 0.448765 0.452318 0.458697 0.469273 0.472255 0.476681 0.478674 0.487869 0.493385 0.499269 0.511073 0.513050 0.521451 0.525501 0.532903 0.542116 0.544050 0.547714 0.550583 0.559588 0.565144 0.586612 0.587153 0.590632 0.594137 0.605320 0.615168 0.625544 0.627040 0.631761 0.642104 0.646196 0.658038 0.665259 0.675201 0.683048 0.692858 0.697054 0.706101 0.739905 0.747257 0.751258 0.766039 0.774539 0.778435 0.787101 0.809966 0.818953 0.829398 0.849468 0.854669 0.870641 0.887954 0.896632 0.899552 0.904693 0.916136 0.923027 0.923651 0.928253 0.936042 0.947833 0.951196 0.957888 0.965323 0.984016 0.987201 0.995527 1.008407 1.030701 1.042791 1.044416 1.056935 1.064537 1.067267 1.086118 1.092465 1.098458 1.100485 1.113089 1.117298 1.129557 1.136805 1.148042 1.157637 1.166445 1.179491 1.196620 1.200514 1.202832 1.209841 1.224270 1.233093 1.259320 1.272161 1.292108 1.292855 1.302733 1.307478 1.317406 1.328995 1.422630 1.427846 1.435213 1.450111 1.528639 1.531194 1.550827 1.703103 1.713794 1.743125 1.769486 22.297732 22.361424 22.375949 22.418019 22.484592 22.540189 22.541111 22.553426 22.560877 22.566048 22.571145 22.585439 22.608658 22.627896 22.633133 22.679490 22.692534 22.699722 22.704355 22.735258 22.792326 22.795121 22.846681 31.466999 31.468056 31.537680 41.526982 41.532669 41.551082 41.552313</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.348309360813D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17379.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T13:31:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="350">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350</array>
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                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O N N N C C C C C C C C C C C C C C C C C C C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        z3="2.4472215"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.58746983"
                        y3="3.22590963"
                        z3="-2.5463594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6756776"
                        y3="0.47162736"
                        z3="-0.28032295"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66478852"
                        y3="0.49722423"
                        z3="0.25293185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04303499"
                        y3="-0.87906308"
                        z3="-0.45599879"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0717056"
                        y3="-0.83605191"
                        z3="0.45905162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25314246"
                        y3="-1.46253936"
                        z3="-1.08640078"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28240363"
                        y3="-1.36184865"
                        z3="1.13964467"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.48206403"
                        y3="1.67987736"
                        z3="-0.65100618"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.44328224"
                        y3="1.73065917"
                        z3="0.59865308"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.08351793"
                        y3="-3.1383161"
                        z3="-0.05173388"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.55127488"
                        y3="-1.08704081"
                        z3="-0.64059729"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.16129638"
                        y3="-2.16908123"
                        z3="2.30768922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14652674"
                        y3="-2.38321722"
                        z3="-2.16850112"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.58359601"
                        y3="-1.04047659"
                        z3="0.6660407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.70230801"
                        y3="-1.62663392"
                        z3="-1.25652962"/>
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                        id="a22"
                        x3="3.30657151"
                        y3="-2.663034"
                        z3="2.96809764"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.29932113"
                        y3="-2.92584197"
                        z3="-2.77530666"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.72768103"
                        y3="-1.53040568"
                        z3="1.33553174"/>
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                        id="a25"
                        x3="-4.58525721"
                        y3="-2.55128669"
                        z3="-2.31996836"/>
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                        id="a26"
                        x3="4.59737726"
                        y3="-2.34902758"
                        z3="2.48093501"/>
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                        id="a27"
                        x3="-2.70463614"
                        y3="2.36967159"
                        z3="1.40111052"/>
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                        id="a28"
                        x3="2.65741976"
                        y3="2.3621396"
                        z3="-1.47458409"/>
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                        id="a29"
                        x3="-3.62660129"
                        y3="3.27590137"
                        z3="3.52757257"/>
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                        id="a30"
                        x3="3.57211443"
                        y3="3.20682857"
                        z3="-3.62941414"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.4796143"
                        y3="1.40880869"
                        z3="-1.03362701"/>
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                        id="a32"
                        x3="-0.95024745"
                        y3="2.31981416"
                        z3="-1.37264419"/>
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                        id="a33"
                        x3="0.89580877"
                        y3="2.38192309"
                        z3="1.29775731"/>
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                        id="a34"
                        x3="2.4426645"
                        y3="1.48565438"
                        z3="0.99463816"/>
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                        id="a35"
                        x3="-0.92915439"
                        y3="-3.5537684"
                        z3="0.06546091"/>
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                        id="a36"
                        x3="0.72839543"
                        y3="-3.52192548"
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                        id="a37"
                        x3="0.49874469"
                        y3="-3.4815111"
                        z3="-1.01696425"/>
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                        id="a38"
                        x3="-3.65180195"
                        y3="-0.37080412"
                        z3="0.18221456"/>
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                        id="a39"
                        x3="1.16556913"
                        y3="-2.37803614"
                        z3="2.71791155"/>
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                        id="a40"
                        x3="-1.1571333"
                        y3="-2.652522"
                        z3="-2.55582076"/>
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                        id="a41"
                        x3="3.68986334"
                        y3="-0.39655018"
                        z3="-0.21344859"/>
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                        id="a42"
                        x3="-5.69282824"
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                        z3="-0.89757246"/>
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                        id="a43"
                        x3="3.19240719"
                        y3="-3.27937999"
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                        id="a44"
                        x3="-3.19411074"
                        y3="-3.62961925"
                        z3="-3.60893326"/>
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                        id="a45"
                        x3="5.72275503"
                        y3="-1.27141408"
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                        id="a46"
                        x3="-5.48156267"
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                        id="a47"
                        x3="5.48802818"
                        y3="-2.73045088"
                        z3="2.99314125"/>
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                        id="a48"
                        x3="-1.87839607"
                        y3="3.94394118"
                        z3="2.43164202"/>
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                        id="a49"
                        x3="1.82686713"
                        y3="3.90545554"
                        z3="-2.54783837"/>
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                        id="a50"
                        x3="-4.18585746"
                        y3="4.22997543"
                        z3="3.55587105"/>
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                        id="a51"
                        x3="-3.14799911"
                        y3="3.11260801"
                        z3="4.51105523"/>
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                        id="a52"
                        x3="-4.33872722"
                        y3="2.45621494"
                        z3="3.34185331"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.13089903"
                        y3="4.15989221"
                        z3="-3.68683627"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.09094747"
                        y3="3.01506964"
                        z3="-4.60649997"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.28525197"
                        y3="2.39320497"
                        z3="-3.42209196"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2637999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000192014</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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(C23H25N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.65049"
                        y3="2.62823"
                        z3="0.51172"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.60573"
                        y3="2.64699"
                        z3="-0.58965"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.57926"
                        y3="1.47401"
                        z3="1.25448"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.53233"
                        y3="1.47131"
                        z3="-1.30427"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.02626"
                        y3="-1.66869"
                        z3="0.01294"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.63881"
                        y3="3.26437"
                        z3="2.44722"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.58747"
                        y3="3.22591"
                        z3="-2.54636"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.67568"
                        y3="0.47163"
                        z3="-0.28032"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66479"
                        y3="0.49722"
                        z3="0.25293"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04303"
                        y3="-0.87906"
                        z3="-0.4560"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.07171"
                        y3="-0.83605"
                        z3="0.45905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.25314"
                        y3="-1.46254"
                        z3="-1.0864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2824"
                        y3="-1.36185"
                        z3="1.13965"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.48206"
                        y3="1.67988"
                        z3="-0.65101"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.44328"
                        y3="1.73066"
                        z3="0.59865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.08352"
                        y3="-3.13832"
                        z3="-0.05173"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.55128"
                        y3="-1.08704"
                        z3="-0.6406"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.1613"
                        y3="-2.16908"
                        z3="2.30769"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.14653"
                        y3="-2.38322"
                        z3="-2.1685"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.5836"
                        y3="-1.04048"
                        z3="0.66604"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.70231"
                        y3="-1.62663"
                        z3="-1.25653"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.30657"
                        y3="-2.66303"
                        z3="2.9681"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.29932"
                        y3="-2.92584"
                        z3="-2.77531"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.72768"
                        y3="-1.53041"
                        z3="1.33553"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.58526"
                        y3="-2.55129"
                        z3="-2.31997"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.59738"
                        y3="-2.34903"
                        z3="2.48094"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.70464"
                        y3="2.36967"
                        z3="1.40111"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.65742"
                        y3="2.36214"
                        z3="-1.47458"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.6266"
                        y3="3.2759"
                        z3="3.52757"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.57211"
                        y3="3.20683"
                        z3="-3.62941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.47961"
                        y3="1.40881"
                        z3="-1.03363"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.95025"
                        y3="2.31981"
                        z3="-1.37264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.89581"
                        y3="2.38192"
                        z3="1.29776"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.44267"
                        y3="1.48565"
                        z3="0.99464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.92915"
                        y3="-3.55377"
                        z3="0.06546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7284"
                        y3="-3.52193"
                        z3="0.7513"/>
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                        id="a37"
                        x3="0.49875"
                        y3="-3.48151"
                        z3="-1.01696"/>
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                        id="a38"
                        x3="-3.6518"
                        y3="-0.3708"
                        z3="0.18222"/>
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                        id="a39"
                        x3="1.16557"
                        y3="-2.37804"
                        z3="2.71791"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.15713"
                        y3="-2.65252"
                        z3="-2.55582"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.68986"
                        y3="-0.39655"
                        z3="-0.21345"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.69283"
                        y3="-1.32484"
                        z3="-0.89757"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.19241"
                        y3="-3.27938"
                        z3="3.8672"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.19411"
                        y3="-3.62962"
                        z3="-3.60893"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.72276"
                        y3="-1.27141"
                        z3="0.95634"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.48156"
                        y3="-2.97052"
                        z3="-2.79108"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.48803"
                        y3="-2.73045"
                        z3="2.99314"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.8784"
                        y3="3.94394"
                        z3="2.43164"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.82687"
                        y3="3.90546"
                        z3="-2.54784"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.18586"
                        y3="4.22998"
                        z3="3.55587"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.1480"
                        y3="3.11261"
                        z3="4.51105"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.33873"
                        y3="2.45622"
                        z3="3.34185"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.1309"
                        y3="4.15989"
                        z3="-3.68684"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.09095"
                        y3="3.01507"
                        z3="-4.6065"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.28525"
                        y3="2.39321"
                        z3="-3.42209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a48" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a49" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 25 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">382.2637999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/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-10901.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=000192014-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">000192014</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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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</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">0.000131 0.000034 0.055336 0.015044</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">-4.902993e-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">2871.8683292392</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">350</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">C23H25N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.587678"
                                 y3="2.515926"
                                 z3="0.603517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.607378"
                                 y3="2.497612"
                                 z3="-0.664413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.490457"
                                 y3="1.383383"
                                 z3="1.440667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.479051"
                                 y3="1.300376"
                                 z3="-1.481809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.00493"
                                 y3="-1.799984"
                                 z3="0.00324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.466477"
                                 y3="3.156373"
                                 z3="2.589759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.494355"
                                 y3="3.072288"
                                 z3="-2.667088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.683222"
                                 y3="0.350411"
                                 z3="-0.245618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.683184"
                                 y3="0.356505"
                                 z3="0.217811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.076736"
                                 y3="-0.994684"
                                 z3="-0.406995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.082766"
                                 y3="-0.982759"
                                 z3="0.397807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.325253"
                                 y3="-1.559862"
                                 z3="-0.976195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.319995"
                                 y3="-1.526975"
                                 z3="1.013074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.491825"
                                 y3="1.570496"
                                 z3="-0.569787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.494493"
                                 y3="1.578347"
                                 z3="0.527354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.039606"
                                 y3="-3.26993"
                                 z3="-0.069633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.593657"
                                 y3="-1.169649"
                                 z3="-0.462607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.248773"
                                 y3="-2.337599"
                                 z3="2.182876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.286607"
                                 y3="-2.477174"
                                 z3="-2.065691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.599109"
                                 y3="-1.220302"
                                 z3="0.474094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.781865"
                                 y3="-1.691769"
                                 z3="-1.020248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.420046"
                                 y3="-2.849047"
                                 z3="2.781479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.476142"
                                 y3="-3.002342"
                                 z3="-2.614137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.769713"
                                 y3="-1.727751"
                                 z3="1.081844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.731888"
                                 y3="-2.613269"
                                 z3="-2.09166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.687992"
                                 y3="-2.549548"
                                 z3="2.229468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.597829"
                                 y3="2.267103"
                                 z3="1.545202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.608218"
                                 y3="2.203093"
                                 z3="-1.603496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.396994"
                                 y3="3.175946"
                                 z3="3.719702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.421496"
                                 y3="3.045223"
                                 z3="-3.799595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.511232"
                                 y3="1.313903"
                                 z3="-0.901378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.989634"
                                 y3="2.206648"
                                 z3="-1.315592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.992346"
                                 y3="2.233575"
                                 z3="1.256149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.509689"
                                 y3="1.318833"
                                 z3="0.870323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.971006"
                                 y3="-3.672847"
                                 z3="0.098179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.719984"
                                 y3="-3.665234"
                                 z3="0.697635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.399986"
                                 y3="-3.614276"
                                 z3="-1.056252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.642263"
                                 y3="-0.455723"
                                 z3="0.366892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.272888"
                                 y3="-2.535514"
                                 z3="2.643197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.322103"
                                 y3="-2.757491"
                                 z3="-2.504549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.668263"
                                 y3="-0.574018"
                                 z3="-0.407366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.748533"
                                 y3="-1.378826"
                                 z3="-0.609538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.344376"
                                 y3="-3.467735"
                                 z3="3.683032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.423256"
                                 y3="-3.703822"
                                 z3="-3.454632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.747199"
                                 y3="-1.479928"
                                 z3="0.652729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.656691"
                                 y3="-3.018935"
                                 z3="-2.517391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.598825"
                                 y3="-2.944571"
                                 z3="2.693621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.699076"
                                 y3="3.826192"
                                 z3="2.537409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.743616"
                                 y3="3.761543"
                                 z3="-2.626831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.941555"
                                 y3="4.136991"
                                 z3="3.780297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.870476"
                                 y3="3.002297"
                                 z3="4.676564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.128382"
                                 y3="2.366276"
                                 z3="3.568021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.988959"
                                 y3="3.991272"
                                 z3="-3.88233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.888115"
                                 y3="2.863858"
                                 z3="-4.751226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.133706"
                                 y3="2.221627"
                                 z3="-3.632322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a48" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a49" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 25 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">382.2637999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H25N3O4/c1-24-22(27)29-14-18-19(15-30-23(28)25-2)21(17-12-8-5-9-13-17)26(3)20(18)16-10-6-4-7-11-16/h4-13,24-25H,14-15H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,16,25,26,21,23,22,24,17,19,18,20,14,15,12,13,8,9,10,11,27,28,6,7,5,3,4,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1/rA:55OOO1O1NNNC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s5s9;s10;s11;s1s8;s2s9;s5;s12;s13;s12;s13;s17;s18;s19;s20;s21s23;s22s24;s1s3s6;s2s4s7;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s6;s7;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1519352 0.1074038 0.0934207</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= 26565 NPrTT= 136165 LenC2= 21882 LenP2D= 65394.</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= 350 RedAO= T EigKep= 6.69D-04 NBF= 350</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350</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= 333 333 333 333 333 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">-1354.38535690054</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.26864277553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116714125013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.70805520727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439412431740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.64554860948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062506597787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.83353972653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187991117047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89746258212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063922855592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89910946063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001646878515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89937430885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000264848216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89938882084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014511991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89944635807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057537229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946148829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015130220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89945185653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009631762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946355344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011696915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946396612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946397386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946397400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946397407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1354.89946397403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1354.89946397</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">1.348309478847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.904857287495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.329780015434e+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=      390940 IEndB=      390940 NGot=   939524096 MDV=   939272647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939272647 LenY=   939149706</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= 939523192 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= 690000000 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= 2.61D-14 1.00D-09 XBig12= 6.75D+02 1.55D+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= 2.61D-14 1.00D-09 XBig12= 1.81D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 6.40D-01 5.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 2.20D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 4.09D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 3.31D-12 1.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 2.30D-15 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.18D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 788 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 297.22 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">362.910 1.021 271.079 27.505 2.268 257.665</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">631.558 1.039 482.282 38.353 4.875 440.911</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">PT13115.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T14:26:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.78650 -18.78624 -18.73643 -18.73604 -14.04593 -14.02627 -14.02600 -10.03646 -10.03606 -9.94507 -9.94466 -9.92891 -9.92886 -9.92751 -9.92720 -9.92674 -9.91414 -9.91363 -9.90285 -9.90251 -9.90182 -9.90146 -9.90144 -9.90053 -9.89845 -9.89738 -9.89220 -9.89188 -9.89068 -9.88935 -0.99309 -0.99234 -0.91395 -0.91247 -0.89768 -0.84545 -0.84509 -0.77345 -0.76837 -0.74136 -0.70852 -0.67821 -0.67400 -0.67366 -0.66708 -0.66611 -0.63869 -0.63640 -0.61120 -0.58665 -0.55681 -0.54273 -0.53759 -0.53658 -0.53175 -0.52438 -0.50590 -0.48966 -0.48584 -0.46334 -0.46167 -0.45513 -0.43387 -0.42549 -0.42476 -0.41712 -0.41359 -0.41025 -0.40554 -0.40069 -0.39271 -0.39097 -0.38773 -0.38299 -0.38167 -0.37876 -0.37795 -0.37472 -0.36402 -0.36293 -0.36089 -0.35436 -0.35415 -0.34586 -0.34583 -0.33823 -0.33624 -0.32489 -0.31921 -0.31057 -0.30207 -0.30050 -0.29499 -0.29038 -0.28660 -0.28247 -0.24228 -0.23913 -0.23441 -0.22320 -0.22199 -0.21917 -0.21867 -0.21734 -0.21440 -0.21409 -0.19921 -0.17088</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="242">-0.04612 -0.03974 -0.03223 -0.03042 0.00102 0.00439 0.00611 0.01020 0.05556 0.06507 0.08183 0.08369 0.09156 0.09459 0.10110 0.10294 0.10548 0.10834 0.10940 0.11485 0.11575 0.12013 0.13407 0.13618 0.13806 0.14175 0.14392 0.14573 0.14734 0.14877 0.14938 0.15325 0.15865 0.16301 0.17005 0.17419 0.17719 0.17842 0.18375 0.18674 0.19003 0.19639 0.19805 0.20023 0.20838 0.21429 0.22053 0.22106 0.22615 0.23044 0.23170 0.23362 0.23623 0.23920 0.24010 0.24916 0.25220 0.25734 0.26417 0.27028 0.27716 0.28374 0.28822 0.29279 0.29523 0.30036 0.30303 0.30758 0.30904 0.31808 0.32040 0.32426 0.32889 0.33546 0.33590 0.34663 0.35158 0.35452 0.35813 0.35982 0.36404 0.36854 0.37028 0.37159 0.37563 0.37891 0.38087 0.38788 0.38892 0.39413 0.40090 0.40710 0.41030 0.41475 0.42019 0.42318 0.42507 0.43330 0.43987 0.44507 0.44877 0.45233 0.45871 0.46925 0.47226 0.47669 0.47869 0.48789 0.49339 0.49925 0.51108 0.51305 0.52145 0.52550 0.53291 0.54212 0.54406 0.54771 0.55058 0.55958 0.56514 0.58662 0.58716 0.59062 0.59414 0.60532 0.61518 0.62555 0.62705 0.63177 0.64212 0.64620 0.65802 0.66526 0.67519 0.68303 0.69283 0.69706 0.70609 0.73989 0.74725 0.75125 0.76602 0.77452 0.77841 0.78709 0.80995 0.81896 0.82940 0.84947 0.85466 0.87064 0.88795 0.89664 0.89955 0.90470 0.91614 0.92304 0.92366 0.92825 0.93604 0.94784 0.95119 0.95790 0.96532 0.98400 0.98720 0.99551 1.00841 1.03070 1.04280 1.04441 1.05694 1.06455 1.06726 1.08613 1.09248 1.09846 1.10049 1.11310 1.11731 1.12955 1.13681 1.14803 1.15763 1.16645 1.17950 1.19662 1.20051 1.20285 1.20995 1.22429 1.23307 1.25931 1.27214 1.29210 1.29286 1.30273 1.30748 1.31738 1.32899 1.42261 1.42785 1.43521 1.45011 1.52864 1.53119 1.55086 1.70311 1.71380 1.74312 1.76949 22.29774 22.36142 22.37595 22.41802 22.48460 22.54019 22.54111 22.55343 22.56088 22.56605 22.57115 22.58544 22.60866 22.62790 22.63314 22.67950 22.69254 22.69972 22.70436 22.73526 22.79233 22.79512 22.84669 31.46700 31.46805 31.53769 41.52698 41.53267 41.55108 41.55231</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 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.302044 -0.302074 -0.310703 -0.309162 -0.233481 -0.380351 -0.380889 0.172322 0.171050 0.119650 0.121112 0.273974 0.277706 -0.470382 -0.468423 -0.650204 -0.440511 -0.415762 -0.366468 -0.429425 -0.246720 -0.238439 -0.250821 -0.242602 -0.243670 -0.243758 0.338484 0.337893 -0.607875 -0.607954 0.252159 0.230215 0.229451 0.250018 0.255482 0.267964 0.234607 0.334619 0.253133 0.231718 0.329683 0.229920 0.225487 0.224431 0.229486 0.227174 0.227439 0.324497 0.324392 0.226624 0.227261 0.270196 0.226601 0.227177 0.269792</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.302044 -0.302074 -0.310703 -0.309162 -0.233481 -0.055853 -0.056497 0.172322 0.171050 0.119650 0.121112 0.273974 0.277706 0.011992 0.011046 0.107849 -0.105892 -0.162630 -0.134750 -0.099741 -0.016801 -0.012952 -0.026390 -0.013116 -0.016496 -0.016319 0.338484 0.337893 0.116206 0.115617</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.41021774e-02 5.98083569e-01 -1.35117697e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.62909642e+02 1.02075875e+00 2.71078981e+02 2.75050635e+01 2.26826054e+00 2.57665473e+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">-6.2923 -4.7235 -0.0007 -0.0004 0.0003 1.2897 20.6403 22.9244 30.3642</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">20.6367 22.8911 30.3394 36.0385 47.4288 51.8526 56.7452 67.5114 72.8403 75.6435 77.4512 89.4819 103.4502 107.1274 107.9786 126.2380 133.2514 151.2304 155.1600 165.0675 180.6662 212.6541 235.4888 249.8236 262.9811 267.4490 288.0733 302.5269 313.4347 330.7886 331.5426 346.4025 406.7822 411.2481 416.8294 446.7922 466.5159 507.0298 518.8116 536.9105 568.2082 569.2276 601.3270 612.0062 618.3387 620.0082 626.2989 631.9313 662.1225 672.2129 691.9441 699.1833 701.4744 712.6374 717.1465 734.4853 770.7338 777.7318 782.2429 833.5170 833.9627 857.3246 867.0979 869.9260 910.4627 918.2764 940.1501 942.8596 986.0811 986.3059 987.6506 989.3180 995.4152 1001.1976 1004.0023 1013.2354 1018.4728 1032.9903 1040.2136 1069.1405 1084.3567 1087.6510 1099.2702 1104.5532 1118.1445 1126.4926 1126.5921 1142.5512 1144.6721 1144.9373 1171.9467 1172.2789 1197.6836 1200.0730 1205.0121 1208.6800 1218.0506 1244.3727 1249.7471 1278.3686 1319.9978 1327.5348 1346.0866 1351.3907 1358.4553 1369.1734 1373.0016 1382.8706 1427.7265 1428.6579 1430.1933 1432.9137 1446.6381 1447.0532 1449.4550 1458.1089 1462.0551 1462.8018 1470.0524 1480.9974 1484.1038 1484.8906 1485.1959 1495.6740 1515.9904 1517.2335 1538.5638 1567.2117 1580.3296 1582.5771 1613.4861 1614.9593 1662.4692 1663.9072 2976.1683 2976.5418 2994.9976 3038.9749 3039.5766 3052.1490 3052.4233 3089.1021 3107.0566 3108.4205 3110.5368 3111.3726 3116.3696 3119.7832 3126.3211 3128.0086 3131.1509 3138.5342 3138.6357 3146.6907 3149.1950 3161.1637 3161.3168 3577.8621 3578.0337</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">4.8963 4.8069 5.4986 3.6196 4.7557 4.5473 5.1091 4.2282 4.3166 4.2848 4.6117 4.4028 1.0919 1.2034 1.2061 4.2061 3.2436 5.2667 3.5036 4.1119 4.8926 5.0598 6.5881 5.0093 3.2427 3.0387 5.4758 3.9362 2.9330 4.2761 4.4157 4.3326 3.7039 2.9370 3.2247 5.8971 3.5041 3.7820 4.2219 4.7664 1.1229 1.1146 5.3800 6.3678 4.4842 5.5749 5.3821 5.2721 6.3443 5.3972 6.5764 11.5928 10.6001 2.1237 1.7672 3.2812 2.1027 3.7406 2.4996 5.0586 4.9346 2.9429 1.2791 1.2524 5.1511 4.5394 1.4122 1.4680 3.9853 2.3801 2.0686 1.4361 3.1553 2.5045 2.6713 1.4688 1.4716 2.0150 1.9893 1.8137 1.6818 1.6861 4.3616 4.4847 1.3217 1.2850 1.2829 3.2063 1.7455 1.7877 1.0545 1.0546 1.1457 1.1548 2.2053 2.1918 1.7944 1.4824 2.0061 1.8110 1.7045 1.4566 1.2564 1.2575 2.7734 4.8031 6.5661 4.1201 1.1677 1.1717 2.1206 2.2612 1.7892 1.2952 1.2235 1.6681 1.3329 1.2722 1.1150 2.4624 2.2710 1.0475 1.0469 1.1168 1.4092 1.4518 6.8420 6.7374 5.8732 6.2463 5.9744 5.8784 8.3172 8.4008 1.0356 1.0356 1.0406 1.0574 1.0573 1.1025 1.1025 1.0935 1.1073 1.1075 1.0978 1.0977 1.0857 1.0846 1.0878 1.0886 1.1003 1.0933 1.0930 1.0967 1.0962 1.1017 1.1017 1.0772 1.0772</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
