<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211324</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-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.78873"
                        y3="0.87467"
                        z3="1.10163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.18924"
                        y3="-0.2539"
                        z3="2.07274"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.08778"
                        y3="0.97124"
                        z3="-1.04874"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.28115"
                        y3="1.49521"
                        z3="-1.08757"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.24851"
                        y3="1.74269"
                        z3="0.06334"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.71733"
                        y3="-3.34426"
                        z3="-1.50156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2064"
                        y3="-0.32139"
                        z3="0.64214"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56782"
                        y3="0.18417"
                        z3="0.21631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03372"
                        y3="-1.75293"
                        z3="0.1960"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.92328"
                        y3="0.58811"
                        z3="0.08323"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.83251"
                        y3="0.45555"
                        z3="-1.14094"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.57428"
                        y3="0.36181"
                        z3="1.17315"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94356"
                        y3="1.73214"
                        z3="0.8205"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.00568"
                        y3="0.90738"
                        z3="0.08348"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.28267"
                        y3="-2.80511"
                        z3="1.0665"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.52383"
                        y3="-2.0679"
                        z3="-1.08716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.08743"
                        y3="0.89302"
                        z3="-1.53775"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8467"
                        y3="0.80212"
                        z3="0.79772"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.08981"
                        y3="1.06142"
                        z3="-0.55651"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.0882"
                        y3="-4.12298"
                        z3="0.64824"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.29827"
                        y3="2.59239"
                        z3="-1.16355"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.46855"
                        y3="0.88775"
                        z3="0.15501"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.41468"
                        y3="-4.35321"
                        z3="-0.64279"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.38961"
                        y3="1.71493"
                        z3="-0.18125"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.25204"
                        y3="2.02301"
                        z3="1.84143"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.60266"
                        y3="2.61004"
                        z3="0.24788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.03971"
                        y3="0.33526"
                        z3="-1.88597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.36057"
                        y3="0.15768"
                        z3="2.22726"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.17591"
                        y3="-0.04512"
                        z3="0.62979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.63527"
                        y3="0.62165"
                        z3="-0.92598"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.68097"
                        y3="-2.58367"
                        z3="2.06082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.77457"
                        y3="-1.28222"
                        z3="-1.81678"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.73443"
                        y3="-0.32398"
                        z3="2.42249"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.31476"
                        y3="1.11032"
                        z3="-2.57922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.61499"
                        y3="0.93603"
                        z3="1.55076"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.32614"
                        y3="-4.95584"
                        z3="1.30562"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.39123"
                        y3="3.21593"
                        z3="-1.21427"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.38336"
                        y3="2.0372"
                        z3="-2.1095"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.15845"
                        y3="3.2769"
                        z3="-1.08498"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.35831"
                        y3="1.53844"
                        z3="0.17741"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.59261"
                        y3="0.16527"
                        z3="-0.6648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.45087"
                        y3="0.33654"
                        z3="1.10906"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.58416"
                        y3="-5.36944"
                        z3="-1.01783"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.14089"
                        y3="2.49857"
                        z3="0.54005"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.66936"
                        y3="0.77898"
                        z3="0.31046"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.17757"
                        y3="2.04904"
                        z3="-0.86918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
               </bondArray>
               <formula concise="C18H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</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/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/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-10762.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=000211324.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">000211324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 21 22 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 13 7 33 10 19 24 14 21 22 16 23 8 9 10 11 12 15 16 17 27 18 28 14 25 26 29 30 20 31 32 19 34 19 35 23 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3668 1.4656 1.4323 0.9902 1.2063 1.3746 1.4486 1.4976 1.4932 1.4926 1.3558 1.3591 1.5134 1.5185 1.5543 1.4092 1.4 1.4018 1.4092 1.387 1.0946 1.3978 1.0948 1.5335 1.1055 1.1022 1.1112 1.1126 1.3963 1.0938 1.1011 1.4128 1.0879 1.4001 1.0841 1.4045 1.0874 1.1019 1.1001 1.1021 1.1025 1.0998 1.102 1.0964 1.0937 1.0936 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 7 19 14 14 21 16 2 2 2 8 8 9 7 7 11 7 7 15 1 1 3 8 8 17 8 8 18 1 1 1 14 14 25 5 5 5 13 13 29 9 9 20 6 6 9 11 11 19 12 12 19 4 4 17 15 15 23 5 5 5 37 37 38 5 5 5 40 40 41 6 6 20 4 4 4 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 33 24 21 22 22 23 8 9 10 9 10 10 11 12 12 15 16 16 3 7 7 17 27 27 18 28 28 14 25 26 25 26 26 13 29 30 29 30 30 20 31 31 9 32 32 19 34 34 19 35 35 17 18 18 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">118.5983 111.1404 117.9919 110.8604 110.9799 110.4359 118.2917 106.0259 109.6316 108.8379 111.9931 110.9267 109.3333 120.2846 119.787 119.9202 119.3056 122.2222 118.436 123.1084 108.3586 128.4912 120.4141 119.8918 119.6878 120.7172 119.6091 119.6731 108.862 101.343 108.7817 113.0854 113.1361 110.887 106.3364 110.9522 114.0377 109.3206 110.0969 106.0774 119.4071 119.654 120.9385 122.571 115.8924 121.5366 118.7403 121.7327 119.5268 118.4365 119.832 121.7314 112.5943 125.6348 121.7709 118.6812 120.7541 120.5638 109.4153 114.9542 108.715 108.0392 107.1152 108.3226 108.8357 115.0065 109.0608 108.169 106.8917 108.5772 122.6067 115.946 121.4471 110.3208 110.3183 101.7293 112.0146 110.9979 111.0093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 10 10 10 33 33 33 24 24 19 19 19 21 21 21 22 22 22 14 14 14 22 22 22 14 14 14 21 21 21 23 23 16 16 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 12 12 7 7 11 11 7 7 16 16 7 7 15 15 8 8 27 27 8 8 28 28 1 1 1 25 25 25 26 26 26 9 9 31 31 11 11 34 34 12 12 35 35 15 15 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">10 10 13 13 13 7 7 7 19 19 24 24 24 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 16 16 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">3 7 14 25 26 8 9 10 17 18 44 45 46 13 29 30 13 29 30 37 38 39 37 38 39 40 41 42 40 41 42 9 32 20 43 11 12 11 12 11 12 15 16 15 16 15 16 1 3 1 3 1 3 17 27 17 27 18 28 18 28 20 31 20 31 6 32 6 32 19 34 19 34 19 35 19 35 5 29 30 5 29 30 5 29 30 23 36 23 36 4 18 4 18 4 17 4 17 6 43 6 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-2.5326 179.6386 76.9894 -163.5951 -46.7039 164.2132 -74.713 44.8304 179.6221 -0.3429 -61.9988 62.2899 -179.8485 90.752 -150.4699 -30.768 -146.1338 -27.3557 92.3461 -56.5909 65.1554 -173.2615 179.9816 -58.2722 63.311 177.7915 -60.6978 61.5167 -58.8502 62.6605 -175.125 -0.5025 179.5505 -0.0389 -179.8964 -169.4542 11.5859 71.0079 -107.952 -51.4517 129.5884 -24.6245 157.6001 92.7743 -85.001 -143.8636 38.361 -16.0265 166.2972 -132.3064 50.0173 103.7024 -73.9739 -178.6852 2.2332 0.2734 -178.8083 178.7108 -1.5583 -0.253 179.4779 -178.7078 1.0807 -0.848 178.9404 178.7444 -1.3114 0.9506 -179.1053 -0.0676 -179.9005 179.016 -0.8169 0.027 179.9198 -179.7037 0.189 169.1649 49.3212 -66.8318 57.3535 -62.4902 -178.6432 -69.7731 170.3831 54.2301 0.3484 -179.995 -179.4373 0.2193 179.87 -0.1635 -0.2934 179.6731 -179.8545 0.1836 0.2549 -179.707 0.11 179.9598 -179.5473 0.3025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 14707 LenP2D= 45343.</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= 284 RedAO= T EigKep= 5.82D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 11 out of a maximum of 238</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="132">0.00203 0.00312 0.00382 0.00428 0.00459 0.00467 0.00542 0.00791 0.01049 0.01210 0.01399 0.01448 0.01818 0.01954 0.02005 0.02020 0.02028 0.02056 0.02071 0.02077 0.02090 0.02092 0.02098 0.02101 0.02107 0.02111 0.02130 0.02157 0.02165 0.02209 0.04242 0.04403 0.04975 0.05296 0.05637 0.06824 0.06887 0.07127 0.07273 0.07389 0.08325 0.08652 0.09731 0.09936 0.10594 0.11557 0.12126 0.13362 0.15164 0.15889 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16025 0.16042 0.16072 0.16282 0.16301 0.17007 0.18083 0.18323 0.18410 0.19736 0.21992 0.22016 0.22321 0.22894 0.23149 0.23524 0.24176 0.24791 0.24973 0.25103 0.26184 0.27110 0.27602 0.28040 0.28898 0.29485 0.31505 0.31892 0.32356 0.32491 0.33093 0.33175 0.33264 0.33378 0.33443 0.33460 0.33472 0.33509 0.33587 0.33686 0.33780 0.33906 0.34083 0.34304 0.34358 0.34391 0.34428 0.34506 0.35033 0.35124 0.35556 0.35698 0.37695 0.39596 0.41022 0.41449 0.41476 0.42009 0.43631 0.44575 0.44802 0.45046 0.45583 0.45753 0.48349 0.49303 0.50766 0.51631 0.52165 0.52839 0.92876</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.46673635D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00197197 0.00000175 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000112 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.64044 2.83121 2.76916 1.87835 2.35649 2.65254 2.76725 2.79352 2.79489 2.79072 2.58616 2.57803 2.91449 2.93411 2.94294 2.68281 2.66677 2.67798 2.67905 2.65388 2.06724 2.67165 2.06479 2.91162 2.07778 2.08420 2.08761 2.11010 2.66388 2.06690 2.07060 2.67995 2.06737 2.67537 2.06774 2.67347 2.06882 2.08480 2.11352 2.08717 2.08800 2.11387 2.08659 2.07136 2.09309 2.09304 2.07852 2.04233 1.87395 2.04958 1.97492 1.98666 1.95836 2.05033 1.87834 1.90644 1.91714 1.94108 1.92412 1.89666 2.11113 2.09543 2.07661 2.06286 2.16324 2.05675 2.15843 1.91831 2.20594 2.10534 2.10104 2.07678 2.11152 2.07158 2.10007 1.91889 1.83046 1.88905 1.94258 1.94986 1.92855 1.90790 1.90464 1.96769 1.89899 1.91157 1.87172 2.08067 2.07780 2.12468 2.15745 2.01074 2.11499 2.09445 2.11723 2.07150 2.08514 2.08186 2.11618 2.01264 2.17726 2.09329 2.07349 2.11236 2.09734 1.92871 1.96861 1.91293 1.87950 1.88231 1.88929 1.90861 1.98089 1.91864 1.88152 1.88235 1.88904 2.14765 2.02267 2.11286 1.94311 1.94343 1.83503 1.91158 1.91472 1.91461 0.04134 -3.06799 1.54631 -2.64679 -0.58784 2.60262 -1.57117 0.50753 3.13909 -0.00313 -1.06658 1.07217 -3.13878 1.45651 -2.75172 -0.67394 -2.56372 -0.48876 1.58901 -0.89819 1.20666 -2.97029 3.10774 -1.07059 1.03564 3.02425 -1.15750 0.96080 -0.98769 1.11373 -3.05115 -0.00811 3.13577 0.00409 -3.13947 3.00744 -0.13896 0.91994 -2.22645 -1.18508 1.95171 -0.53700 2.63287 1.53369 -1.57962 -2.62836 0.54151 -0.32207 2.85288 -2.38910 0.78585 1.76262 -1.34562 3.13394 0.00004 -0.00290 -3.13680 -3.13896 0.00918 -0.00208 -3.13712 -3.11352 0.03766 0.00154 -3.13046 3.11876 -0.02525 0.00536 -3.13865 0.00478 -3.13788 3.13879 -0.00387 0.00511 -3.13774 3.14005 -0.00280 -3.08926 1.11546 -0.92542 1.17347 -0.90499 -2.94588 -0.99157 -3.07003 1.17226 -0.00520 3.13830 3.12654 -0.01315 3.13930 -0.00170 -0.00124 3.14094 3.13905 -0.00320 -0.00127 3.13967 0.00245 -3.13708 -3.14103 0.00262</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">0.000120 0.000018 0.008611 0.001972</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.192042e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 21 22 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 13 7 33 10 19 24 14 21 22 16 23 8 9 10 11 12 15 16 17 27 18 28 14 25 26 29 30 20 31 32 19 34 19 35 23 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3973 1.4982 1.4654 0.994 1.247 1.4037 1.4644 1.4783 1.479 1.4768 1.3685 1.3642 1.5423 1.5527 1.5573 1.4197 1.4112 1.4171 1.4177 1.4044 1.0939 1.4138 1.0926 1.5408 1.0995 1.1029 1.1047 1.1166 1.4097 1.0938 1.0957 1.4182 1.094 1.4157 1.0942 1.4147 1.0948 1.1032 1.1184 1.1045 1.1049 1.1186 1.1042 1.0961 1.1076 1.1076 1.0999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">10 7 19 14 14 21 16 2 2 2 8 8 9 7 7 11 7 7 15 1 1 3 8 8 17 8 8 18 1 1 1 14 14 25 5 5 5 13 13 29 9 9 20 6 6 9 11 11 19 12 12 19 4 4 17 15 15 23 5 5 5 37 37 38 5 5 5 40 40 41 6 6 20 4 4 4 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">13 33 24 21 22 22 23 8 9 10 9 10 10 11 12 12 15 16 16 3 7 7 17 27 27 18 28 28 14 25 26 25 26 26 13 29 30 29 30 30 20 31 31 9 32 32 19 34 34 19 35 35 17 18 18 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">117.017 107.3695 117.4321 113.1544 113.8273 112.2055 117.4752 107.621 109.2308 109.8442 111.2158 110.2442 108.6706 120.9591 120.0594 118.9809 118.1931 123.9446 117.8433 123.6687 109.9111 126.3912 120.627 120.3808 118.9908 120.9813 118.6925 120.3251 109.9443 104.8779 108.2347 111.3019 111.7186 110.4976 109.3149 109.1276 112.7403 108.8043 109.5246 107.2419 119.2134 119.0492 121.7351 123.6128 115.2072 121.1799 120.0033 121.3082 118.6884 119.47 119.2819 121.2481 115.3158 124.7476 119.9366 118.8022 121.0292 120.1685 110.507 112.7929 109.6026 107.6875 107.8484 108.2485 109.3555 113.4967 109.9298 107.8029 107.8508 108.2343 123.0514 115.8904 121.0581 111.332 111.3504 105.1396 109.5255 109.7051 109.6989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 10 10 10 33 33 33 24 24 19 19 19 21 21 21 22 22 22 14 14 14 22 22 22 14 14 14 21 21 21 23 23 16 16 2 2 9 9 10 10 2 2 8 8 10 10 2 2 8 8 9 9 7 7 12 12 7 7 11 11 7 7 16 16 7 7 15 15 8 8 27 27 8 8 28 28 1 1 1 25 25 25 26 26 26 9 9 31 31 11 11 34 34 12 12 35 35 15 15 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">10 10 13 13 13 7 7 7 19 19 24 24 24 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 16 16 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">3 7 14 25 26 8 9 10 17 18 44 45 46 13 29 30 13 29 30 37 38 39 37 38 39 40 41 42 40 41 42 9 32 20 43 11 12 11 12 11 12 15 16 15 16 15 16 1 3 1 3 1 3 17 27 17 27 18 28 18 28 20 31 20 31 6 32 6 32 19 34 19 34 19 35 19 35 5 29 30 5 29 30 5 29 30 23 36 23 36 4 18 4 18 4 17 4 17 6 43 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">2.3686 -175.783 88.5969 -151.6497 -33.6806 149.1191 -90.0214 29.0791 179.8567 -0.1791 -61.1104 61.4307 -179.8387 83.4518 -157.6617 -38.6142 -146.8903 -28.0038 91.0437 -51.4625 69.1366 -170.1853 178.0605 -61.3404 59.3377 173.277 -66.3201 55.0497 -56.5908 63.8121 -174.8181 -0.4645 179.6666 0.2341 -179.8786 172.3134 -7.9618 52.7088 -127.5664 -67.9003 111.8245 -30.7678 150.8526 87.8741 -90.5055 -150.5941 31.0263 -18.4531 163.4579 -136.8852 45.0258 100.9906 -77.0984 179.5614 0.002 -0.1663 -179.7257 -179.8493 0.5261 -0.1191 -179.7437 -178.3915 2.158 0.0883 -179.3622 178.692 -1.4467 0.3071 -179.8316 0.2741 -179.7874 179.8395 -0.222 0.2928 -179.7791 179.9114 -0.1605 -177.0016 63.9114 -53.0229 67.2347 -51.8524 -168.7867 -56.8128 -175.8999 67.1658 -0.2978 179.8115 179.1374 -0.7533 179.8688 -0.0973 -0.0713 179.9626 179.8541 -0.1833 -0.0725 179.8901 0.1403 -179.7414 -179.968</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.788734"
                                 y3="0.874674"
                                 z3="1.101625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.189239"
                                 y3="-0.253903"
                                 z3="2.072735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.087779"
                                 y3="0.971236"
                                 z3="-1.048744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.281148"
                                 y3="1.495206"
                                 z3="-1.087565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.248506"
                                 y3="1.742689"
                                 z3="0.063344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.717334"
                                 y3="-3.344258"
                                 z3="-1.501559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.206397"
                                 y3="-0.321393"
                                 z3="0.642138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.567823"
                                 y3="0.184173"
                                 z3="0.216312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.033718"
                                 y3="-1.752927"
                                 z3="0.196001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.92328"
                                 y3="0.588111"
                                 z3="0.083228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.832511"
                                 y3="0.455553"
                                 z3="-1.140936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.574279"
                                 y3="0.361806"
                                 z3="1.173155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.943556"
                                 y3="1.732137"
                                 z3="0.820498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.005676"
                                 y3="0.907383"
                                 z3="0.083478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.282668"
                                 y3="-2.805108"
                                 z3="1.066498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.523833"
                                 y3="-2.067901"
                                 z3="-1.087162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.087432"
                                 y3="0.893021"
                                 z3="-1.537751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8467"
                                 y3="0.802123"
                                 z3="0.797723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.089808"
                                 y3="1.061416"
                                 z3="-0.556506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.088197"
                                 y3="-4.122985"
                                 z3="0.648243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.298267"
                                 y3="2.592391"
                                 z3="-1.163546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.468547"
                                 y3="0.88775"
                                 z3="0.155012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.414678"
                                 y3="-4.353212"
                                 z3="-0.642786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.38961"
                                 y3="1.714925"
                                 z3="-0.181249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.252045"
                                 y3="2.023012"
                                 z3="1.841427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.60266"
                                 y3="2.610044"
                                 z3="0.247878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.039715"
                                 y3="0.335258"
                                 z3="-1.885965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.360568"
                                 y3="0.157679"
                                 z3="2.227263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.175914"
                                 y3="-0.045121"
                                 z3="0.629786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.63527"
                                 y3="0.621649"
                                 z3="-0.925978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.680969"
                                 y3="-2.58367"
                                 z3="2.060825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.774568"
                                 y3="-1.282215"
                                 z3="-1.81678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.734433"
                                 y3="-0.32398"
                                 z3="2.42249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.314762"
                                 y3="1.110324"
                                 z3="-2.57922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.61499"
                                 y3="0.93603"
                                 z3="1.550764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.326144"
                                 y3="-4.955842"
                                 z3="1.305616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.391235"
                                 y3="3.215932"
                                 z3="-1.214274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.383358"
                                 y3="2.0372"
                                 z3="-2.109501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.158445"
                                 y3="3.276897"
                                 z3="-1.084979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.358313"
                                 y3="1.538443"
                                 z3="0.17741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.592611"
                                 y3="0.165265"
                                 z3="-0.664802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.450872"
                                 y3="0.336538"
                                 z3="1.109062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.584155"
                                 y3="-5.369439"
                                 z3="-1.017834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.140887"
                                 y3="2.498565"
                                 z3="0.540045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.669363"
                                 y3="0.778981"
                                 z3="0.310459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.177574"
                                 y3="2.049044"
                                 z3="-0.869177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.475706 0.000000 2.263791 3.588227 0.000000 7.427035 6.242949 6.390562 0.000000 3.715037 6.131321 4.375332 10.595256 0.000000 5.071869 4.811210 4.354970 7.718393 6.989812 0.000000 2.371129 1.432291 2.490956 5.660831 5.861007 3.819218 0.000000 3.539357 2.353447 3.045005 4.148215 6.993905 4.541239 1.513409 0.000000 3.287023 2.412242 3.175138 6.359694 6.279406 2.425155 1.518546 2.513504 0.000000 1.366844 2.429984 1.206319 6.378754 4.476720 4.244701 1.554268 2.527147 2.506890 0.000000 4.279972 3.678499 2.966904 3.602336 7.297110 4.590242 2.535201 1.409194 3.185529 3.018366 0.000000 4.393635 2.622357 4.326535 3.704401 8.020878 5.632382 2.521033 1.400020 3.496938 3.670432 2.431877 0.000000 1.465568 3.914953 2.741705 8.446455 2.426147 6.009809 3.764439 4.807679 4.582884 2.435955 5.318619 5.696374 0.000000 2.439780 4.785712 3.130515 9.378805 1.497587 5.603748 4.423070 5.621794 4.781878 3.098887 5.982288 6.691850 1.533466 0.000000 4.222882 2.744064 4.540170 6.936677 7.230675 2.808132 2.520861 3.363070 1.401767 3.732970 4.231630 3.910524 5.572758 5.756632 0.000000 3.879370 3.712682 3.091256 6.811280 6.177928 1.355823 2.563982 3.338549 1.409230 2.929807 3.452980 4.539913 4.892291 4.727150 2.414988 0.000000 5.544695 4.769755 4.204478 2.318983 8.530727 5.694918 3.811441 2.426605 4.443930 4.336629 1.386963 2.809720 6.529799 7.276041 5.322121 4.691623 0.000000 5.644089 4.014706 5.271349 2.468262 9.173154 6.581001 3.812912 2.431703 4.684869 4.827941 2.816996 1.397814 6.853687 7.885495 5.078059 5.558002 2.457476 0.000000 6.110771 4.884405 5.201715 1.374587 9.383627 6.588756 4.292993 2.779786 5.048788 5.075857 2.409153 2.403749 7.198209 8.122202 5.663785 5.599991 1.412783 1.400097 0.000000 5.357707 4.124219 5.496706 7.844988 7.951644 2.424241 3.803434 4.574655 2.415898 4.851469 5.216014 5.154560 6.595730 6.510250 1.396265 2.758547 6.239735 6.197207 6.659003 0.000000 4.516456 6.977652 4.513262 10.636428 1.493228 7.506198 6.484748 7.405857 6.960290 4.971126 7.444097 8.509563 3.197050 2.462745 8.077928 6.672284 8.564335 9.522713 9.531439 8.797321 0.000000 4.774610 7.021905 5.514405 11.830821 1.492590 7.330114 6.801044 8.067343 6.955708 5.553821 8.412719 9.115149 3.685298 2.463988 7.748994 6.754146 9.704752 10.335605 10.583727 8.266900 2.452336 0.000000 5.679946 4.954100 5.382157 8.175834 7.811819 1.359073 4.276953 5.025557 2.758655 5.020204 5.331251 5.870511 6.750400 6.410662 2.409267 2.330672 6.370926 6.841921 7.043865 1.404508 8.506588 8.046956 0.000000 8.320883 6.884862 7.564190 1.448576 11.640719 8.823106 6.561759 5.074533 7.309409 7.403919 4.824331 4.268734 9.386788 10.429965 7.699501 7.932600 3.663332 2.873671 2.420120 8.630009 11.761859 12.889123 9.128726 0.000000 2.001816 4.132830 3.760767 9.037309 2.688125 6.812335 4.346878 5.408646 5.227119 3.251669 6.099519 6.095264 1.105473 2.214266 6.033693 5.723228 7.272186 7.278191 7.783158 7.096068 3.679821 3.805089 7.407982 9.856351 0.000000 2.098301 4.396248 2.581043 8.073457 2.790494 6.486039 4.079162 4.824808 5.063365 2.633560 5.122634 5.719389 1.102191 2.212360 6.190245 5.290276 6.205948 6.720502 6.916242 7.261865 3.042816 4.233202 7.353059 9.046895 1.818160 0.000000 4.149312 4.091665 2.373107 4.469080 6.732191 4.095586 2.741699 2.172854 3.138050 2.791954 1.094561 3.422544 5.014246 5.446283 4.376306 2.976229 2.150697 3.911433 3.405559 5.215700 6.766576 7.800310 5.063843 5.781947 5.929685 4.795293 0.000000 4.358652 2.215389 4.825473 4.615934 8.068011 5.970022 2.717091 2.161729 3.675465 3.945354 3.422329 1.094753 5.708909 6.759211 3.800415 4.925281 3.904406 2.160435 3.399468 5.097162 8.722566 9.098379 6.023895 4.945617 5.927036 5.879259 4.323752 0.000000 2.601400 4.602201 3.658828 9.734368 2.160457 5.233423 4.391028 5.763163 4.501395 3.358472 6.283892 6.784242 2.171111 1.111169 5.261863 4.514116 7.637704 8.068975 8.423412 5.900166 3.381152 2.520283 5.858838 10.741780 2.568809 3.109804 5.803144 6.731913 0.000000 2.754068 4.938192 2.574295 8.960565 2.199550 4.957223 4.255199 5.344940 4.457424 2.893875 5.474525 6.559907 2.182162 1.112585 5.573407 4.115908 6.755933 7.680078 7.746401 6.233292 2.589560 3.044143 5.933098 10.111780 3.125574 2.529414 4.781117 6.790307 1.776874 0.000000 4.356563 2.381125 5.043337 6.907332 7.606970 3.901836 2.712156 3.442338 2.162979 4.067518 4.562258 3.612258 5.770770 6.169440 1.093785 3.409896 5.552314 4.804256 5.635358 2.171695 8.540459 8.173032 3.411925 7.489553 6.061209 6.406533 4.921991 3.219278 5.664046 6.150202 0.000000 3.767996 4.136989 2.401254 6.702053 5.718482 2.086783 2.816336 3.430824 2.195841 2.670256 3.205224 4.780930 4.554785 4.341126 3.427863 1.101142 4.441233 5.704052 5.544642 3.858844 5.991923 6.404538 3.307386 7.936199 5.517689 4.770159 2.431590 5.315699 4.368666 3.549907 4.341451 0.000000 2.071957 0.990156 3.721815 7.198412 5.496685 4.951821 2.013659 3.228904 2.736813 2.517880 4.460367 3.602598 3.416756 4.205742 3.004864 3.924700 5.636599 4.989464 5.836698 4.272834 6.495649 6.284092 5.072758 7.854208 3.490613 4.102159 4.705845 3.138334 3.890417 4.530045 2.690792 4.346405 0.000000 6.296810 5.768075 4.663054 2.497968 8.984019 6.104298 4.699882 3.424113 5.206955 5.032130 2.166669 3.897296 7.149215 7.792301 6.149428 5.202131 1.087914 3.432447 2.166670 6.943685 8.853526 10.160645 6.892657 3.945947 7.968568 6.727371 2.501433 4.992023 8.230614 7.160653 6.489413 4.798768 6.593202 0.000000 6.419749 4.612555 6.267396 2.777989 10.007581 7.488072 4.673586 3.410466 5.538624 5.739960 3.901063 2.153328 7.635358 8.744692 5.744531 6.510742 3.445897 1.084099 2.175345 6.848360 10.410748 11.171179 7.621371 2.599197 7.947091 7.522919 4.995460 2.479093 8.893304 8.619738 5.303298 6.731144 5.564518 4.333329 0.000000 6.205581 4.766072 6.532415 8.479116 8.802856 3.400924 4.683232 5.398898 3.408726 5.812978 6.126823 5.774863 7.460251 7.391596 2.164422 3.845523 7.065313 6.768045 7.337579 1.087386 9.731731 9.035446 2.169850 9.136494 7.860975 8.181646 6.220218 5.580001 6.696301 7.195917 2.514645 4.945347 4.881227 7.798856 7.291670 0.000000 4.197367 6.620040 3.997359 9.825067 2.130180 7.524372 6.090743 6.837288 6.757691 4.540448 6.808824 7.897103 2.904775 2.676231 7.956143 6.549187 7.837794 8.816926 8.775118 8.797385 1.101855 3.407433 8.569221 10.933745 3.472480 2.388303 6.184227 8.172144 3.752517 2.717518 8.371912 5.803156 6.255336 8.104261 9.693063 9.766340 0.000000 4.958237 7.334445 4.551207 10.727059 2.196856 7.148529 6.661820 7.560558 6.949752 5.176892 7.450402 8.769650 3.824996 2.825536 8.101776 6.442982 8.566815 9.755580 9.649084 8.688553 1.100140 2.761682 8.226567 11.934186 4.489157 3.690212 6.648492 9.072404 3.646598 2.541717 8.690231 5.687279 6.908445 8.759967 10.704068 9.652154 1.781895 0.000000 5.444840 7.920278 5.570372 11.577509 2.121421 8.580147 7.512778 8.423391 8.028220 6.000103 8.474579 9.479314 4.043839 3.407976 9.116336 7.766320 9.558981 10.477213 10.498301 9.837827 1.102101 2.709569 9.560594 12.677151 4.310828 3.855491 7.817181 9.657849 4.231625 3.666338 9.540436 7.092755 7.395171 9.832011 11.335506 10.749085 1.772982 1.785288 0.000000 5.684626 7.985631 6.414419 12.702677 2.122737 8.412034 7.803832 9.028370 8.030140 6.505509 9.347830 10.051486 4.465552 3.412805 8.834110 7.830388 10.605279 11.246300 11.481536 9.366107 2.674464 1.102536 9.143215 13.753733 4.457039 4.875400 8.731096 10.028213 3.583292 3.989865 9.228712 7.434958 7.237734 11.031628 12.066855 10.124202 3.681617 3.062543 2.460799 0.000000 5.167278 7.325524 5.576753 11.955485 2.196607 6.894621 6.940565 8.207887 6.887635 5.734079 8.443557 9.351395 4.239906 2.793366 7.687001 6.480392 9.746533 10.560482 10.720489 8.046513 2.795534 1.099760 7.654017 13.083323 4.570754 4.767561 7.731270 9.408693 2.749663 3.003725 8.239578 6.105070 6.639953 10.134800 11.450464 8.830484 3.801913 2.655859 3.169748 1.783603 0.000000 4.693099 6.735604 5.815646 11.991996 2.125199 7.296373 6.705977 8.069677 6.810243 5.627601 8.584351 9.025414 3.785793 2.712318 7.430499 6.762730 9.914360 10.312793 10.696051 7.928375 3.403251 1.101979 7.842089 12.978553 3.689586 4.551835 8.067161 8.883909 2.356014 3.485727 7.765090 6.587969 5.902462 10.467558 11.090888 8.600922 4.234490 3.793545 3.680359 1.770876 1.787741 0.000000 6.703138 6.026480 6.360719 9.029396 8.573650 2.086405 5.372453 6.082494 3.854288 6.067928 6.307611 6.900964 7.705752 7.233131 3.416375 3.302817 7.277999 7.811332 7.963332 2.186668 9.253908 8.669144 1.096404 9.976046 8.363094 8.327577 5.994512 7.053445 6.630516 6.723903 4.340413 4.168929 6.108606 7.721840 8.566665 2.529452 9.393670 8.892828 10.287679 9.748675 8.176743 8.455781 0.000000 8.113648 6.734043 7.557155 2.096424 11.424398 9.238069 6.571207 5.135575 7.504618 7.332187 5.055858 4.205622 9.121029 10.280713 7.919901 8.241293 4.027232 2.864892 2.733998 8.971716 11.565694 12.717736 9.556222 1.093718 9.494573 8.749137 6.048750 4.755761 10.626136 10.062071 7.612660 8.226326 7.666837 4.432156 2.406539 9.485015 10.701301 11.833899 12.430610 13.538159 13.001458 12.788688 10.467027 0.000000 8.495558 6.794444 7.877668 2.096328 11.959323 8.651462 6.564356 5.136961 7.166237 7.598440 5.060266 4.205709 9.673513 10.678224 7.362551 7.861307 4.032259 2.864505 2.735965 8.213106 12.193659 13.139280 8.799529 1.093631 10.115622 9.451302 6.059217 4.756666 10.881229 10.379739 7.087458 8.011603 7.777750 4.439975 2.404884 8.609005 11.428052 12.357484 13.143040 14.048850 13.311940 13.151961 9.601091 1.813551 0.000000 9.255154 7.924345 8.337264 1.987677 12.464787 9.582128 7.516672 6.010436 8.221455 8.286449 5.584153 5.311141 10.266095 11.281668 8.651552 8.735469 4.302632 3.927861 3.256911 9.521332 12.491136 13.733688 9.933903 1.098075 10.776131 9.859793 6.453234 6.030651 11.641912 10.906800 8.500166 8.673627 8.891916 4.327443 3.696181 10.036944 11.632629 12.622027 13.394163 14.582458 13.899942 13.877343 10.737804 1.806293 1.806344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3270857 0.1265921 0.1041712</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">1.13230 0.85937 0.94266 0.88068 1.07401 1.17997 1.19984 0.25766 0.39755 0.35332 1.13225 0.85949 0.93507 0.92990 1.12375 1.35472 0.99243 0.34990 0.52921 0.27399 1.13243 0.85920 0.97022 0.84804 1.23026 1.09010 1.09683 0.39832 0.35567 0.22278 1.13228 0.85938 0.94359 0.89065 0.99774 1.28156 1.17258 0.16374 0.45099 0.36580 1.15952 0.83080 0.84079 0.75983 0.88086 0.99873 1.09292 0.07247 0.18829 0.28017 1.15976 0.83032 0.89033 0.74097 0.85898 0.94041 1.12471 0.28795 -0.11905 0.27841 1.17433 0.81363 0.72988 0.69246 0.92098 0.90516 0.73909 0.11266 0.04048 -0.00930 1.17429 0.81388 0.74769 0.39584 0.87167 0.82519 0.92779 -0.14234 0.18352 -0.19193 1.17436 0.81379 0.75613 0.38946 0.79472 0.89723 0.91524 0.16746 -0.19712 -0.11251 1.17454 0.81377 0.80111 0.26704 0.84030 0.79536 0.84041 0.08267 0.12534 0.07169 1.17435 0.81398 0.75193 0.54488 0.93269 0.77281 0.92719 0.09129 0.20603 0.09693 1.17436 0.81397 0.74988 0.56657 0.89981 0.76695 0.95758 0.01675 0.21135 0.22196 1.17448 0.81404 0.75751 0.60028 0.74679 0.85531 0.97105 0.04617 0.11793 0.20919 1.17434 0.81421 0.73377 0.63506 0.81561 0.87644 0.94202 0.03494 0.12170 0.21535 1.17438 0.81402 0.75630 0.52652 0.76483 0.92399 0.93305 0.21051 -0.01126 0.23319 1.17437 0.81402 0.75824 0.56007 0.78034 0.90245 0.91773 0.21307 0.16148 0.20437 1.17431 0.81405 0.74862 0.54481 0.90697 0.80324 0.93383 0.06737 0.23564 0.16853 1.17426 0.81409 0.74367 0.52077 0.92875 0.82441 0.90955 0.12208 0.26517 0.06632 1.17444 0.81399 0.77932 0.30365 0.79670 0.80357 0.94767 -0.05039 0.17433 -0.07075 1.17437 0.81411 0.75667 0.50239 0.77883 0.93968 0.90927 0.21276 0.06814 0.02668 1.17429 0.81431 0.73570 0.68863 0.95073 0.89048 0.83773 0.23024 0.17393 0.13263 1.17430 0.81432 0.73583 0.68513 0.83825 0.89598 0.94294 0.13623 0.18964 0.21999 1.17442 0.81418 0.76831 0.50250 0.77287 0.92882 0.88493 0.21459 0.13924 0.16394 1.17432 0.81428 0.75153 0.67995 0.79920 0.96562 0.88753 0.12493 0.18409 0.15878 0.51202 0.24760 0.51311 0.25319 0.51297 0.23816 0.51068 0.20548 0.51171 0.26487 0.51095 0.24553 0.51093 0.20637 0.51256 0.21321 0.47416 0.15179 0.51417 0.22836 0.51977 0.23538 0.51703 0.24968 0.51548 0.25688 0.51503 0.27819 0.51414 0.25595 0.51394 0.25955 0.51595 0.27923 0.51493 0.25416 0.51638 0.24032 0.51703 0.26016 0.51710 0.26014 0.51426 0.24185</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6838 0.2771 3.2045</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2883</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.8519 -138.2911 -144.3274</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7375 6.6264 -8.9661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6382 -6.8010 -12.8373 0.7375 6.6264 -8.9661</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">99.1188 -26.6713 32.4783 23.7082 59.1444 26.8486 12.8329 11.5967 34.6539 23.3951</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8116.1247 -3001.8462 -1001.2789 372.8440 349.1785 102.6691 -60.8616 26.1386 -15.7355 -2159.8620 -1818.2175 -776.7962 -28.1631 59.9437 27.3929</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.785871"
                                 y3="0.855198"
                                 z3="1.26205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.243916"
                                 y3="-0.433883"
                                 z3="2.163562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.965569"
                                 y3="1.15261"
                                 z3="-0.900798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.415055"
                                 y3="1.454325"
                                 z3="-1.093116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.2504"
                                 y3="1.729967"
                                 z3="0.020659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.014531"
                                 y3="-3.219993"
                                 z3="-1.630175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.229884"
                                 y3="-0.361618"
                                 z3="0.700037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.621224"
                                 y3="0.122152"
                                 z3="0.243117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.094709"
                                 y3="-1.765549"
                                 z3="0.121773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.868904"
                                 y3="0.637161"
                                 z3="0.230561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.973274"
                                 y3="0.139038"
                                 z3="-1.132117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.564645"
                                 y3="0.562235"
                                 z3="1.195877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.969299"
                                 y3="1.719101"
                                 z3="0.949303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.117382"
                                 y3="0.855987"
                                 z3="0.391733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.321477"
                                 y3="-2.904368"
                                 z3="0.855347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.75472"
                                 y3="-1.979202"
                                 z3="-1.114585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.238961"
                                 y3="0.589585"
                                 z3="-1.541155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.844459"
                                 y3="1.012677"
                                 z3="0.798467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.181551"
                                 y3="1.027911"
                                 z3="-0.576479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.068263"
                                 y3="-4.189181"
                                 z3="0.333528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.107761"
                                 y3="2.327278"
                                 z3="-1.324811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.574401"
                                 y3="1.105892"
                                 z3="0.216753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.601507"
                                 y3="-4.300941"
                                 z3="-0.907605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.422102"
                                 y3="1.919915"
                                 z3="-0.137368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.244978"
                                 y3="2.178618"
                                 z3="1.909393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.652041"
                                 y3="2.491277"
                                 z3="0.228533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.258046"
                                 y3="-0.192812"
                                 z3="-1.890417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290265"
                                 y3="0.54325"
                                 z3="2.253337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.445954"
                                 y3="0.150744"
                                 z3="1.175998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.743483"
                                 y3="0.246495"
                                 z3="-0.465909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.823154"
                                 y3="-2.76254"
                                 z3="1.816858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.097224"
                                 y3="-1.138061"
                                 z3="-1.727583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.678944"
                                 y3="-0.241978"
                                 z3="2.478996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.520708"
                                 y3="0.610584"
                                 z3="-2.59805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.555701"
                                 y3="1.344342"
                                 z3="1.560969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.379499"
                                 y3="-5.089091"
                                 z3="0.873736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.123591"
                                 y3="2.814814"
                                 z3="-1.428876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.202092"
                                 y3="1.573541"
                                 z3="-2.145705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.884757"
                                 y3="3.09827"
                                 z3="-1.472228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.363933"
                                 y3="1.857079"
                                 z3="0.034499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.763845"
                                 y3="0.238591"
                                 z3="-0.463831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.674687"
                                 y3="0.755506"
                                 z3="1.259049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.821022"
                                 y3="-5.281545"
                                 z3="-1.345439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.062696"
                                 y3="2.801037"
                                 z3="0.429433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.708905"
                                 y3="1.116873"
                                 z3="0.569468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.290818"
                                 y3="2.202212"
                                 z3="-0.750093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.567974 0.000000 2.332222 3.656516 0.000000 7.599940 6.396246 6.390648 0.000000 3.782755 6.281862 4.420656 10.726994 0.000000 5.056393 4.872220 4.433288 7.967261 6.720860 0.000000 2.420696 1.465375 2.506924 5.779191 5.905066 3.892141 0.000000 3.630961 2.427810 3.010296 4.237140 7.060721 4.650415 1.542283 0.000000 3.320930 2.461077 3.212429 6.496233 6.229768 2.455769 1.552666 2.553931 0.000000 1.397260 2.474266 1.246998 6.473641 4.520596 4.284995 1.557339 2.542859 2.526703 0.000000 4.513988 3.765689 3.117312 3.684747 7.486081 4.523066 2.578149 1.419680 3.078351 3.191080 0.000000 4.360871 2.704524 4.148132 3.762998 7.988721 5.924721 2.559389 1.411194 3.693838 3.567451 2.438928 0.000000 1.498212 4.053950 2.785448 8.633595 2.462909 5.905038 3.824434 4.911399 4.592479 2.469583 5.590879 5.658946 0.000000 2.488653 4.880990 3.419436 9.665927 1.478265 5.507215 4.525079 5.787245 4.809078 3.259826 6.319194 6.736647 1.540761 0.000000 4.329048 2.796558 4.604302 6.981350 7.295175 2.839429 2.549134 3.350222 1.417127 3.788112 3.992589 4.143079 5.675781 5.835981 0.000000 3.839985 3.759192 3.146173 7.060857 5.937832 1.368538 2.622761 3.450240 1.417690 2.944115 3.453867 4.776539 4.779271 4.649170 2.427914 0.000000 5.759987 4.872649 4.290120 2.384093 8.706836 5.710779 3.870695 2.453405 4.407419 4.473902 1.404375 2.819006 6.783855 7.610704 5.144186 4.767611 0.000000 5.651577 4.113385 5.103278 2.497981 9.156197 6.886478 3.868272 2.458500 4.867597 4.762281 2.826965 1.413774 6.851940 7.973763 5.268575 5.810642 2.453460 0.000000 6.246611 5.014941 5.158835 1.403665 9.476875 6.793690 4.379036 2.836796 5.155324 5.129435 2.444446 2.443867 7.344413 8.356990 5.693252 5.805089 1.418170 1.415746 0.000000 5.453964 4.181164 5.579166 7.903964 7.963817 2.442928 3.848465 4.583388 2.438317 4.917566 4.950824 5.436131 6.671863 6.555664 1.409665 2.767370 6.033603 6.444777 6.705617 0.000000 4.460249 6.959396 4.326360 10.561505 1.478991 6.900724 6.310359 7.252601 6.631330 4.821160 7.413945 8.266502 3.180329 2.468212 7.848556 6.126902 8.528432 9.294015 9.409552 8.485608 0.000000 4.907699 7.256061 5.719274 12.065828 1.476787 7.282622 6.977496 8.254496 7.088061 5.724735 8.707296 9.207410 3.729533 2.475886 8.002694 6.720041 9.982930 10.435503 10.785444 8.495671 2.453413 0.000000 5.718032 5.010084 5.465693 8.328056 7.671098 1.364237 4.335203 5.082169 2.782926 5.074621 5.137443 6.172491 6.730189 6.375231 2.431114 2.335977 6.250426 7.135253 7.168260 1.414742 8.025813 8.134709 0.000000 8.394213 7.000330 7.466543 1.464367 11.675117 9.162458 6.652083 5.140540 7.491236 7.412125 4.894192 4.301257 9.456193 10.606253 7.840715 8.225864 3.724618 2.888444 2.451236 8.826894 11.598004 13.026785 9.414000 0.000000 2.073521 4.366022 3.761060 9.194337 2.791115 6.829966 4.471019 5.539445 5.355020 3.292460 6.375015 6.072357 1.099512 2.194022 6.298203 5.712556 7.514837 7.270054 7.915619 7.349135 3.735256 3.885979 7.543746 9.884765 0.000000 2.120180 4.548348 2.431380 8.240150 2.715562 6.225339 4.082502 4.886078 4.967083 2.572417 5.364507 5.645420 1.102914 2.201824 6.192551 5.038748 6.438334 6.686972 7.034733 7.213848 2.910384 4.159848 7.185383 9.099473 1.809591 0.000000 4.505752 4.185847 2.781002 4.541968 7.050473 3.794227 2.792144 2.187023 2.890044 3.116300 1.093935 3.435478 5.439657 5.933247 3.971010 2.800774 2.158275 3.920820 3.429793 4.725725 6.869809 8.214258 4.615255 5.848441 6.351336 5.194523 0.000000 4.206524 2.269448 4.573876 4.668310 7.953287 6.337613 2.734355 2.160075 3.944897 3.752438 3.424203 1.092642 5.544920 6.679918 4.209105 5.193996 3.911566 2.180030 3.437982 5.569457 8.409321 9.112987 6.466845 4.968174 5.782010 5.685159 4.333354 0.000000 2.753125 4.828245 4.174912 10.202338 2.115630 5.568764 4.727844 6.138545 4.870000 3.731720 6.821584 7.022693 2.166020 1.104717 5.671412 4.838248 8.162930 8.343644 8.847284 6.318453 3.380730 2.522449 6.240086 11.089163 2.468296 3.097404 6.485102 6.833107 0.000000 2.681158 4.824560 2.954146 9.259107 2.169847 4.562810 4.185317 5.412787 4.207998 2.983437 5.756448 6.530981 2.184206 1.116616 5.310137 3.782487 7.073076 7.730624 7.964233 5.902858 2.632228 3.036229 5.544933 10.307638 3.102204 2.590858 5.218957 6.624838 1.788433 0.000000 4.494758 2.424533 5.090538 6.880077 7.765115 3.932987 2.713611 3.381571 2.170202 4.115503 4.293994 3.804279 5.934682 6.287576 1.093754 3.420038 5.324389 4.941424 5.601286 2.192130 8.423306 8.499936 3.437883 7.555965 6.401039 6.496334 4.531723 3.642962 6.054867 5.926170 0.000000 3.658581 4.175587 2.438868 7.037953 5.341424 2.085850 2.873572 3.586328 2.195198 2.652899 3.378389 4.984667 4.339788 4.193934 3.435706 1.095716 4.671404 5.952044 5.820819 3.862107 5.315563 6.230188 3.304831 8.271654 5.370363 4.406353 2.543090 5.490866 4.615820 3.242145 4.346244 0.000000 1.977383 0.993980 3.667429 7.264589 5.552495 5.085910 2.001244 3.228392 2.866898 2.421659 4.496617 3.579668 3.381053 4.169539 3.274965 3.992182 5.674777 4.985931 5.879877 4.554313 6.378436 6.456850 5.286799 7.870450 3.573271 4.053194 4.779762 3.079562 4.005296 4.278140 3.007982 4.321253 0.000000 6.566581 5.873775 4.827126 2.562280 9.221876 6.014856 4.759420 3.452367 5.110253 5.222112 2.183087 3.912835 7.478818 8.206062 5.875025 5.214111 1.094006 3.435524 2.167401 6.599338 8.889244 10.491886 6.631240 4.023356 8.279510 7.044815 2.503164 5.005446 8.827378 7.579384 6.176259 5.014057 6.643820 0.000000 6.367429 4.702839 6.048262 2.791909 9.933825 7.876804 4.729080 3.441168 5.776592 5.629958 3.921020 2.170089 7.559114 8.765156 6.039710 6.812129 3.453497 1.094201 2.192898 7.229356 10.132936 11.213516 8.034916 2.588259 7.852898 7.419056 5.014921 2.500665 9.088601 8.613360 5.555526 6.995174 5.546232 4.348224 0.000000 6.338311 4.832493 6.626991 8.487734 8.883865 3.421464 4.733028 5.394128 3.440385 5.895943 5.822104 6.067629 7.587597 7.469821 2.185571 3.861513 6.801146 7.017349 7.346866 1.094774 9.483995 9.336282 2.180993 9.309218 8.187125 8.189536 5.690864 6.105537 7.129672 6.874744 2.549343 4.955624 5.214563 7.376096 7.700780 0.000000 4.067691 6.521868 3.607616 9.641028 2.132545 6.791589 5.794371 6.561165 6.294135 4.253103 6.664803 7.529670 2.861593 2.674259 7.595087 5.867764 7.692296 8.467501 8.537856 8.350668 1.103228 3.411009 7.956806 10.662104 3.510092 2.239897 6.182302 7.736682 3.739861 2.769125 8.130926 4.987319 6.039954 8.041201 9.296858 9.383579 0.000000 4.878460 7.229006 4.435662 10.669862 2.172542 6.385876 6.430354 7.373645 6.509711 5.029907 7.387220 8.515345 3.819113 2.851328 7.718017 5.784834 8.519684 9.530099 9.529582 8.193424 1.118429 2.771847 7.563585 11.801494 4.543152 3.603055 6.702131 8.749198 3.691857 2.590426 8.414695 4.937363 6.718842 8.787442 10.440617 9.201187 1.793813 0.000000 5.413733 7.953345 5.320764 11.425061 2.122115 7.979003 7.353801 8.254661 7.728016 5.840832 8.403652 9.216433 4.033090 3.409662 8.942404 7.226749 9.462583 10.206046 10.315973 9.581552 1.104483 2.701450 9.109327 12.434996 4.387431 3.702901 7.875642 9.340179 4.215586 3.705449 9.495432 6.397826 7.339613 9.793816 11.012706 10.572479 1.784358 1.801222 0.000000 5.798743 8.225617 6.504623 12.834962 2.117397 8.298356 7.939245 9.153499 8.122356 6.611508 9.565358 10.079785 4.490959 3.416123 9.078033 7.727816 10.794007 11.266086 11.591334 9.585625 2.675653 1.104925 9.194518 13.787249 4.537004 4.758338 9.068952 9.992643 3.567801 3.994001 9.567971 7.165713 7.420963 11.267630 12.027912 10.436203 3.682193 3.083381 2.449233 0.000000 5.304629 7.514262 5.886117 12.255595 2.179323 6.810050 7.115272 8.415624 6.988340 5.949064 8.763205 9.480512 4.311315 2.849024 7.862583 6.438297 10.066775 10.711149 10.974398 8.180382 2.801163 1.118613 7.666727 13.296715 4.666725 4.739293 8.159167 9.457945 2.840665 3.020373 8.471770 5.966812 6.776224 10.510248 11.552256 9.011140 3.813028 2.655159 3.157123 1.796647 0.000000 4.889833 7.078125 6.116915 12.336242 2.124094 7.495970 7.016663 8.381849 7.137592 5.897364 8.993604 9.241569 3.841140 2.702247 7.905944 6.939652 10.302868 10.532364 11.013685 8.412722 3.406178 1.104178 8.194239 13.222394 3.769761 4.500727 8.587590 9.022417 2.310819 3.438971 8.300928 6.604064 6.199369 10.901573 11.249866 9.168932 4.239550 3.798693 3.684074 1.785510 1.800962 0.000000 6.737176 6.078404 6.451120 9.182825 8.405172 2.090100 5.430843 6.139057 3.878462 6.125125 6.102157 7.216009 7.673981 7.180046 3.435074 3.311066 7.140864 8.122825 8.088651 2.191578 8.733312 8.737343 1.096115 10.285101 8.492557 8.139213 5.524014 7.520607 7.000538 6.314553 4.364495 4.170226 6.328011 7.425418 9.014363 2.530420 8.744424 8.174742 9.791771 9.781302 8.158816 8.803109 0.000000 8.128932 6.879689 7.340527 2.133361 11.371034 9.517454 6.640580 5.190165 7.672157 7.264227 5.123285 4.223273 9.111409 10.364295 8.105223 8.468284 4.092336 2.873150 2.773904 9.208994 11.317284 12.752057 9.830431 1.107615 9.445130 8.722554 6.117965 4.759776 10.863385 10.172928 7.767312 8.451843 7.675308 4.519452 2.381884 9.733974 10.354416 11.620392 12.101499 13.465563 13.110462 12.927233 10.764008 0.000000 8.526979 6.836817 7.814122 2.133567 11.987579 9.126790 6.646856 5.194273 7.402563 7.600538 5.126183 4.227872 9.704359 10.830888 7.553234 8.253933 4.095519 2.875474 2.776441 8.503411 12.028590 13.287993 9.218274 1.107588 10.099628 9.467446 6.121941 4.763280 11.213035 10.539544 7.158763 8.443744 7.750683 4.522621 2.381408 8.869495 11.145373 12.225079 12.911033 14.102442 13.540830 13.406216 10.065109 1.809311 0.000000 9.394118 8.068284 8.324200 2.048289 12.573751 9.957594 7.650679 6.120246 8.429073 8.366130 5.716547 5.367777 10.411116 11.543964 8.787850 9.074567 4.432143 3.961113 3.328162 9.705124 12.412522 13.942059 10.227639 1.099905 10.866297 9.995084 6.590206 6.064510 12.069389 11.209879 8.548022 9.081418 8.939697 4.490206 3.682094 10.176751 11.450971 12.586332 13.225739 14.679796 14.194059 14.183262 11.052737 1.805036 1.804945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3230258 0.1236303 0.1026820</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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 14646 LenP2D= 45077.</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= 284 RedAO= T EigKep= 5.96D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 267 267 267 267 268 MxSgAt= 46 MxSgA2= 46.</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">-1107.63974675987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.76924345675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129496696876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.88947871816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120235261411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.06307040195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.826408316206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.94519222173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.882121819781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02045566362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075263441883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02528872064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004833057028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02599757369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000708853049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02602363860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026064902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02604772778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024089182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605005835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002330577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605032058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605048556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605069323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605072568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605072670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605072685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605072686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.02605072690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1108.02605073</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103695284196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.676778695243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.419777016702e+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">Keep J ints in memory in canonical form, NReq=830769123.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264018 IEndB=      264018 NGot=   939524096 MDV=   120329394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329394 LenY=   120248297</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.69038131e-01 1.09022520e-01 1.26073835e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003920379 -0.003888170 0.017211243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004272822 -0.003120122 0.024006890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004695112 0.021592243 -0.064509637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009770095 0.004262211 -0.008595307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312799 -0.014530721 -0.014782461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003713623 -0.005437466 -0.010213472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008048396 0.008500826 0.002559693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213427 0.000926750 -0.002642839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317282 0.001132390 -0.008264467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012324563 -0.021251193 0.047618785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009615652 -0.003482626 -0.006879626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461581 -0.003425007 0.011639430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002086482 -0.001632575 0.006526357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005048415 0.006929896 0.005359855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004123161 0.000743729 0.010755175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934684 0.002963120 -0.004663162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000353098 -0.000070708 0.002195893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003474302 0.000886784 0.000469738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004069998 0.000397637 -0.011929574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000651333 -0.007445405 0.000647103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908658 0.008743890 0.013260679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729795 0.010952332 0.011185132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950770 -0.004598475 -0.004225783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002851848 0.002631013 -0.013303378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006478926 0.001942902 -0.006957826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001899648 0.001278202 -0.001442028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001196585 -0.000043889 0.000167376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178447 0.000480183 -0.002299728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683278 0.005470321 0.001463618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015229 0.002241500 -0.000742517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350280 0.001248057 -0.000185411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481113 -0.003182577 0.002721572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000619488 0.002389094 -0.004178693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114125 0.001058480 -0.002820105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005008751 0.000880341 0.004269116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913137 -0.004359576 0.002471616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385307 0.000616617 -0.000586436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000573266 -0.007693840 -0.006646022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688545 0.000951992 -0.000246979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001484992 0.001125168 -0.000817049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832290 -0.005710424 -0.008451615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529147 -0.001642588 0.000997042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014304 0.000097778 0.000282998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001427064 0.004916982 0.007751560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004530320 -0.005019626 0.006470364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006229878 0.001174551 0.005352878</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064509637</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009247905</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">-1108.04264508702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269977972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054692701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269901572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000764007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270019319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001177475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270029023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270033399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270033686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270033701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04270033697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1108.04270034</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">1.102712167346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.632988966540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.398422734345e+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">Keep J ints in memory in canonical form, NReq=830769123.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264018 IEndB=      264018 NGot=   939524096 MDV=   120329394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120329394 LenY=   120248297</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.827659 -18.789851 -18.779800 -18.770543 -14.000820 -13.999969 -10.045374 -9.996870 -9.964404 -9.961048 -9.949094 -9.936885 -9.936234 -9.934027 -9.931689 -9.922162 -9.918764 -9.917952 -9.915125 -9.912275 -9.902892 -9.902815 -9.901554 -9.898406 -1.028277 -0.965274 -0.954815 -0.943169 -0.864442 -0.845190 -0.777391 -0.745504 -0.717300 -0.703754 -0.688662 -0.675005 -0.653526 -0.642808 -0.628555 -0.605880 -0.575931 -0.561240 -0.549947 -0.540827 -0.526943 -0.511270 -0.494248 -0.478788 -0.473188 -0.447904 -0.441171 -0.437999 -0.430270 -0.426382 -0.421006 -0.416623 -0.410536 -0.410384 -0.400899 -0.395344 -0.392077 -0.379924 -0.374421 -0.365486 -0.356578 -0.354743 -0.352126 -0.351463 -0.338527 -0.335863 -0.332143 -0.329802 -0.328428 -0.325749 -0.316623 -0.307916 -0.305263 -0.278377 -0.276230 -0.271461 -0.258782 -0.252916 -0.243475 -0.228102 -0.221784 -0.200777 -0.188986 -0.170413 -0.071053 -0.057727 -0.054590 -0.032255 -0.023091 0.019353 0.046498 0.062007 0.068465 0.083283 0.091478 0.092979 0.097403 0.102456 0.102992 0.105280 0.107370 0.111803 0.122907 0.127104 0.134763 0.137615 0.144353 0.146416 0.149167 0.155394 0.159057 0.163805 0.169594 0.169812 0.171812 0.174248 0.181286 0.186109 0.188672 0.190692 0.199489 0.200047 0.207242 0.208773 0.214476 0.221011 0.226394 0.232546 0.234602 0.243663 0.244417 0.247888 0.255052 0.263682 0.270927 0.279614 0.288086 0.291697 0.296921 0.299565 0.304837 0.309177 0.318046 0.323977 0.330200 0.332259 0.338085 0.339982 0.341547 0.348459 0.349572 0.356047 0.365064 0.365943 0.373875 0.377150 0.379508 0.384117 0.390195 0.396760 0.398657 0.401696 0.406377 0.416218 0.420556 0.426972 0.432224 0.435750 0.443370 0.449774 0.460323 0.468890 0.474931 0.484028 0.491563 0.498999 0.501370 0.524297 0.530787 0.553243 0.561422 0.562807 0.590443 0.598268 0.604117 0.611562 0.626002 0.630765 0.641050 0.654600 0.665781 0.669611 0.674750 0.684206 0.700181 0.718546 0.735430 0.740466 0.762147 0.774190 0.788412 0.793426 0.801516 0.831997 0.836991 0.847435 0.859222 0.865608 0.874447 0.887275 0.897349 0.902018 0.915071 0.925618 0.935286 0.938401 0.950885 0.971227 0.979748 0.987615 1.006125 1.009885 1.023891 1.033379 1.040267 1.056248 1.059424 1.064317 1.083282 1.084750 1.098438 1.104338 1.115568 1.121856 1.124848 1.160445 1.177846 1.200760 1.207732 1.215451 1.239072 1.248841 1.254743 1.305621 1.322414 1.337599 1.389924 1.399054 1.425777 1.461889 1.500113 1.529563 1.718903 1.722802 1.795169 1.841777 22.279836 22.380670 22.462973 22.478753 22.513598 22.519095 22.537683 22.567026 22.584837 22.585472 22.589275 22.616478 22.644820 22.666372 22.683754 22.730990 22.735540 22.796938 31.507634 31.531985 41.489729 41.544887 41.562975 41.584367</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102712167346D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5783S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T20:57:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.277364 -0.480697 -0.203863 -0.258310 -0.104386 0.007218 -0.119368 0.394393 0.401230 0.187782 -0.312071 -0.379193 -0.292740 -0.363434 -0.325534 -0.486144 -0.397368 -0.369071 0.327466 -0.182905 -0.628689 -0.632598 -0.363800 -0.540227 0.240373 0.233701 0.248873 0.283839 0.223423 0.243515 0.282700 0.274236 0.374057 0.257478 0.244850 0.233292 0.227631 0.206783 0.229911 0.226510 0.204819 0.230917 0.243301 0.222802 0.222764 0.243896</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211324</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-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N2O4)]</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="-1.78587"
                        y3="0.8552"
                        z3="1.26205"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.24392"
                        y3="-0.43388"
                        z3="2.16356"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.96557"
                        y3="1.15261"
                        z3="-0.9008"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.41506"
                        y3="1.45433"
                        z3="-1.09312"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.2504"
                        y3="1.72997"
                        z3="0.02066"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.01453"
                        y3="-3.21999"
                        z3="-1.63018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.22988"
                        y3="-0.36162"
                        z3="0.70004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.62122"
                        y3="0.12215"
                        z3="0.24312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.09471"
                        y3="-1.76555"
                        z3="0.12177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8689"
                        y3="0.63716"
                        z3="0.23056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.97327"
                        y3="0.13904"
                        z3="-1.13212"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.56465"
                        y3="0.56224"
                        z3="1.19588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9693"
                        y3="1.7191"
                        z3="0.9493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.11738"
                        y3="0.85599"
                        z3="0.39173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.32148"
                        y3="-2.90437"
                        z3="0.85535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75472"
                        y3="-1.9792"
                        z3="-1.11458"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.23896"
                        y3="0.58959"
                        z3="-1.54116"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84446"
                        y3="1.01268"
                        z3="0.79847"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.18155"
                        y3="1.02791"
                        z3="-0.57648"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.06826"
                        y3="-4.18918"
                        z3="0.33353"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.10776"
                        y3="2.32728"
                        z3="-1.32481"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.5744"
                        y3="1.10589"
                        z3="0.21675"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.60151"
                        y3="-4.30094"
                        z3="-0.90761"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.4221"
                        y3="1.91992"
                        z3="-0.13737"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.24498"
                        y3="2.17862"
                        z3="1.90939"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.65204"
                        y3="2.49128"
                        z3="0.22853"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.25805"
                        y3="-0.19281"
                        z3="-1.89042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29027"
                        y3="0.54325"
                        z3="2.25334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.44595"
                        y3="0.15074"
                        z3="1.1760"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.74348"
                        y3="0.2465"
                        z3="-0.46591"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.82315"
                        y3="-2.76254"
                        z3="1.81686"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.09722"
                        y3="-1.13806"
                        z3="-1.72758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.67894"
                        y3="-0.24198"
                        z3="2.4790"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.52071"
                        y3="0.61058"
                        z3="-2.59805"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5557"
                        y3="1.34434"
                        z3="1.56097"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3795"
                        y3="-5.08909"
                        z3="0.87374"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.12359"
                        y3="2.81481"
                        z3="-1.42888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.20209"
                        y3="1.57354"
                        z3="-2.1457"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.88476"
                        y3="3.09827"
                        z3="-1.47223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.36393"
                        y3="1.85708"
                        z3="0.0345"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.76384"
                        y3="0.23859"
                        z3="-0.46383"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.67469"
                        y3="0.75551"
                        z3="1.25905"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.82102"
                        y3="-5.28155"
                        z3="-1.34544"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.0627"
                        y3="2.80104"
                        z3="0.42943"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.70891"
                        y3="1.11687"
                        z3="0.56947"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.29082"
                        y3="2.20221"
                        z3="-0.75009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C18H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</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/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/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-22932.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=000211324-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">000211324</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">0 0 0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000203 0.000039 0.082750 0.025399</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">-3.745235e-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">2023.8112986818</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.785871"
                                 y3="0.855198"
                                 z3="1.26205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.243916"
                                 y3="-0.433883"
                                 z3="2.163562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.965569"
                                 y3="1.15261"
                                 z3="-0.900798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.415055"
                                 y3="1.454325"
                                 z3="-1.093116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.2504"
                                 y3="1.729967"
                                 z3="0.020659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.014531"
                                 y3="-3.219993"
                                 z3="-1.630175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.229884"
                                 y3="-0.361618"
                                 z3="0.700037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.621224"
                                 y3="0.122152"
                                 z3="0.243117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.094709"
                                 y3="-1.765549"
                                 z3="0.121773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.868904"
                                 y3="0.637161"
                                 z3="0.230561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.973274"
                                 y3="0.139038"
                                 z3="-1.132117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.564645"
                                 y3="0.562235"
                                 z3="1.195877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.969299"
                                 y3="1.719101"
                                 z3="0.949303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.117382"
                                 y3="0.855987"
                                 z3="0.391733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.321477"
                                 y3="-2.904368"
                                 z3="0.855347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.75472"
                                 y3="-1.979202"
                                 z3="-1.114585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.238961"
                                 y3="0.589585"
                                 z3="-1.541155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.844459"
                                 y3="1.012677"
                                 z3="0.798467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.181551"
                                 y3="1.027911"
                                 z3="-0.576479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.068263"
                                 y3="-4.189181"
                                 z3="0.333528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.107761"
                                 y3="2.327278"
                                 z3="-1.324811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.574401"
                                 y3="1.105892"
                                 z3="0.216753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.601507"
                                 y3="-4.300941"
                                 z3="-0.907605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.422102"
                                 y3="1.919915"
                                 z3="-0.137368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.244978"
                                 y3="2.178618"
                                 z3="1.909393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.652041"
                                 y3="2.491277"
                                 z3="0.228533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.258046"
                                 y3="-0.192812"
                                 z3="-1.890417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290265"
                                 y3="0.54325"
                                 z3="2.253337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.445954"
                                 y3="0.150744"
                                 z3="1.175998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.743483"
                                 y3="0.246495"
                                 z3="-0.465909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.823154"
                                 y3="-2.76254"
                                 z3="1.816858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.097224"
                                 y3="-1.138061"
                                 z3="-1.727583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.678944"
                                 y3="-0.241978"
                                 z3="2.478996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.520708"
                                 y3="0.610584"
                                 z3="-2.59805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.555701"
                                 y3="1.344342"
                                 z3="1.560969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.379499"
                                 y3="-5.089091"
                                 z3="0.873736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.123591"
                                 y3="2.814814"
                                 z3="-1.428876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.202092"
                                 y3="1.573541"
                                 z3="-2.145705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.884757"
                                 y3="3.09827"
                                 z3="-1.472228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.363933"
                                 y3="1.857079"
                                 z3="0.034499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.763845"
                                 y3="0.238591"
                                 z3="-0.463831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.674687"
                                 y3="0.755506"
                                 z3="1.259049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.821022"
                                 y3="-5.281545"
                                 z3="-1.345439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.062696"
                                 y3="2.801037"
                                 z3="0.429433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.708905"
                                 y3="1.116873"
                                 z3="0.569468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.290818"
                                 y3="2.202212"
                                 z3="-0.750093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.567974 0.000000 2.332222 3.656517 0.000000 7.599940 6.396246 6.390648 0.000000 3.782755 6.281862 4.420656 10.726994 0.000000 5.056393 4.872221 4.433288 7.967262 6.720859 0.000000 2.420696 1.465375 2.506924 5.779191 5.905065 3.892141 0.000000 3.630961 2.427810 3.010296 4.237140 7.060720 4.650415 1.542283 0.000000 3.320930 2.461078 3.212429 6.496233 6.229768 2.455769 1.552666 2.553931 0.000000 1.397261 2.474267 1.246998 6.473640 4.520596 4.284995 1.557338 2.542859 2.526703 0.000000 4.513988 3.765690 3.117312 3.684747 7.486081 4.523066 2.578149 1.419681 3.078351 3.191080 0.000000 4.360871 2.704524 4.148132 3.762998 7.988721 5.924721 2.559389 1.411194 3.693838 3.567451 2.438928 0.000000 1.498213 4.053951 2.785448 8.633596 2.462909 5.905038 3.824434 4.911400 4.592479 2.469584 5.590880 5.658946 0.000000 2.488653 4.880990 3.419437 9.665927 1.478265 5.507214 4.525078 5.787245 4.809078 3.259827 6.319195 6.736648 1.540761 0.000000 4.329048 2.796558 4.604303 6.981350 7.295175 2.839429 2.549135 3.350223 1.417127 3.788112 3.992589 4.143079 5.675782 5.835981 0.000000 3.839986 3.759193 3.146174 7.060856 5.937832 1.368538 2.622761 3.450240 1.417689 2.944115 3.453867 4.776539 4.779272 4.649170 2.427914 0.000000 5.759987 4.872649 4.290120 2.384093 8.706835 5.710780 3.870694 2.453404 4.407419 4.473902 1.404375 2.819006 6.783854 7.610704 5.144185 4.767611 0.000000 5.651577 4.113384 5.103279 2.497981 9.156197 6.886478 3.868272 2.458500 4.867597 4.762281 2.826965 1.413774 6.851940 7.973763 5.268575 5.810642 2.453460 0.000000 6.246611 5.014941 5.158835 1.403665 9.476875 6.793691 4.379036 2.836796 5.155325 5.129434 2.444446 2.443867 7.344414 8.356990 5.693252 5.805089 1.418170 1.415747 0.000000 5.453964 4.181165 5.579167 7.903965 7.963817 2.442928 3.848466 4.583389 2.438317 4.917567 4.950824 5.436131 6.671863 6.555664 1.409666 2.767370 6.033603 6.444777 6.705617 0.000000 4.460249 6.959397 4.326359 10.561505 1.478991 6.900724 6.310359 7.252601 6.631329 4.821160 7.413945 8.266502 3.180329 2.468212 7.848556 6.126902 8.528432 9.294016 9.409552 8.485608 0.000000 4.907699 7.256061 5.719274 12.065829 1.476787 7.282622 6.977495 8.254496 7.088061 5.724735 8.707296 9.207411 3.729533 2.475886 8.002695 6.720041 9.982930 10.435503 10.785444 8.495671 2.453413 0.000000 5.718032 5.010084 5.465694 8.328056 7.671097 1.364238 4.335204 5.082169 2.782926 5.074621 5.137443 6.172490 6.730190 6.375230 2.431114 2.335977 6.250426 7.135253 7.168260 1.414741 8.025813 8.134709 0.000000 8.394213 7.000330 7.466543 1.464367 11.675117 9.162458 6.652083 5.140540 7.491237 7.412125 4.894192 4.301257 9.456193 10.606254 7.840715 8.225864 3.724618 2.888444 2.451236 8.826895 11.598004 13.026785 9.414000 0.000000 2.073520 4.366022 3.761060 9.194337 2.791115 6.829966 4.471019 5.539445 5.355019 3.292460 6.375016 6.072357 1.099512 2.194022 6.298203 5.712556 7.514837 7.270054 7.915619 7.349135 3.735256 3.885978 7.543746 9.884766 0.000000 2.120180 4.548348 2.431379 8.240149 2.715561 6.225339 4.082501 4.886078 4.967083 2.572417 5.364507 5.645420 1.102913 2.201825 6.192551 5.038747 6.438333 6.686972 7.034733 7.213848 2.910384 4.159848 7.185383 9.099473 1.809591 0.000000 4.505752 4.185848 2.781002 4.541968 7.050472 3.794227 2.792143 2.187023 2.890044 3.116299 1.093935 3.435478 5.439657 5.933247 3.971010 2.800773 2.158276 3.920820 3.429793 4.725725 6.869808 8.214257 4.615255 5.848442 6.351335 5.194522 0.000000 4.206524 2.269448 4.573876 4.668310 7.953287 6.337613 2.734355 2.160075 3.944898 3.752438 3.424203 1.092642 5.544921 6.679919 4.209106 5.193996 3.911565 2.180029 3.437982 5.569458 8.409321 9.112988 6.466845 4.968174 5.782010 5.685159 4.333354 0.000000 2.753126 4.828245 4.174913 10.202338 2.115629 5.568765 4.727845 6.138545 4.870000 3.731721 6.821585 7.022693 2.166020 1.104717 5.671413 4.838249 8.162930 8.343645 8.847284 6.318454 3.380730 2.522448 6.240086 11.089163 2.468296 3.097404 6.485102 6.833108 0.000000 2.681158 4.824560 2.954146 9.259107 2.169847 4.562810 4.185317 5.412787 4.207997 2.983437 5.756448 6.530980 2.184206 1.116616 5.310137 3.782488 7.073075 7.730624 7.964233 5.902858 2.632228 3.036229 5.544933 10.307638 3.102203 2.590857 5.218956 6.624838 1.788433 0.000000 4.494758 2.424534 5.090539 6.880077 7.765115 3.932987 2.713611 3.381571 2.170202 4.115503 4.293994 3.804279 5.934683 6.287576 1.093754 3.420038 5.324389 4.941424 5.601287 2.192130 8.423306 8.499937 3.437882 7.555965 6.401039 6.496334 4.531724 3.642963 6.054868 5.926170 0.000000 3.658582 4.175588 2.438869 7.037954 5.341424 2.085849 2.873572 3.586329 2.195198 2.652899 3.378390 4.984667 4.339788 4.193934 3.435707 1.095716 4.671404 5.952044 5.820820 3.862107 5.315563 6.230187 3.304831 8.271654 5.370363 4.406352 2.543090 5.490866 4.615820 3.242145 4.346245 0.000000 1.977382 0.993980 3.667429 7.264589 5.552495 5.085910 2.001244 3.228393 2.866897 2.421659 4.496618 3.579668 3.381053 4.169538 3.274965 3.992182 5.674777 4.985931 5.879877 4.554313 6.378436 6.456850 5.286799 7.870451 3.573271 4.053194 4.779761 3.079563 4.005296 4.278139 3.007982 4.321253 0.000000 6.566581 5.873774 4.827125 2.562279 9.221876 6.014856 4.759420 3.452367 5.110253 5.222111 2.183087 3.912835 7.478818 8.206061 5.875025 5.214110 1.094006 3.435523 2.167400 6.599339 8.889244 10.491886 6.631240 4.023356 8.279510 7.044814 2.503164 5.005445 8.827378 7.579384 6.176259 5.014057 6.643819 0.000000 6.367429 4.702839 6.048263 2.791908 9.933825 7.876804 4.729080 3.441168 5.776592 5.629958 3.921020 2.170089 7.559114 8.765157 6.039710 6.812129 3.453496 1.094201 2.192898 7.229356 10.132936 11.213516 8.034916 2.588259 7.852898 7.419056 5.014921 2.500664 9.088601 8.613359 5.555526 6.995174 5.546232 4.348224 0.000000 6.338311 4.832494 6.626991 8.487734 8.883865 3.421464 4.733028 5.394128 3.440386 5.895943 5.822104 6.067629 7.587598 7.469820 2.185571 3.861513 6.801146 7.017349 7.346866 1.094774 9.483995 9.336282 2.180993 9.309218 8.187125 8.189536 5.690864 6.105538 7.129672 6.874744 2.549343 4.955624 5.214563 7.376096 7.700780 0.000000 4.067691 6.521868 3.607616 9.641029 2.132544 6.791588 5.794371 6.561165 6.294134 4.253104 6.664804 7.529671 2.861593 2.674259 7.595087 5.867764 7.692296 8.467501 8.537856 8.350668 1.103228 3.411008 7.956806 10.662105 3.510092 2.239897 6.182301 7.736682 3.739860 2.769124 8.130926 4.987318 6.039953 8.041200 9.296858 9.383579 0.000000 4.878460 7.229007 4.435663 10.669863 2.172541 6.385876 6.430354 7.373645 6.509711 5.029907 7.387221 8.515346 3.819113 2.851328 7.718018 5.784834 8.519685 9.530100 9.529582 8.193424 1.118430 2.771847 7.563585 11.801495 4.543152 3.603055 6.702131 8.749199 3.691857 2.590426 8.414695 4.937363 6.718842 8.787442 10.440617 9.201187 1.793814 0.000000 5.413734 7.953346 5.320765 11.425062 2.122115 7.979003 7.353801 8.254662 7.728016 5.840833 8.403653 9.216434 4.033090 3.409662 8.942405 7.226750 9.462583 10.206047 10.315974 9.581552 1.104483 2.701451 9.109328 12.434997 4.387431 3.702902 7.875642 9.340179 4.215586 3.705449 9.495433 6.397826 7.339613 9.793816 11.012707 10.572480 1.784358 1.801222 0.000000 5.798743 8.225617 6.504623 12.834962 2.117397 8.298356 7.939245 9.153499 8.122356 6.611508 9.565359 10.079786 4.490959 3.416123 9.078034 7.727816 10.794007 11.266087 11.591334 9.585625 2.675654 1.104925 9.194519 13.787249 4.537004 4.758338 9.068951 9.992644 3.567801 3.994001 9.567971 7.165713 7.420962 11.267629 12.027913 10.436203 3.682192 3.083381 2.449233 0.000000 5.304630 7.514262 5.886117 12.255595 2.179323 6.810049 7.115271 8.415623 6.988339 5.949064 8.763205 9.480512 4.311315 2.849023 7.862583 6.438297 10.066775 10.711149 10.974398 8.180382 2.801163 1.118613 7.666727 13.296715 4.666725 4.739293 8.159166 9.457945 2.840665 3.020373 8.471770 5.966811 6.776223 10.510247 11.552256 9.011140 3.813027 2.655158 3.157123 1.796647 0.000000 4.889833 7.078125 6.116916 12.336243 2.124095 7.495970 7.016663 8.381849 7.137592 5.897365 8.993605 9.241569 3.841140 2.702248 7.905945 6.939652 10.302868 10.532365 11.013686 8.412722 3.406179 1.104178 8.194240 13.222394 3.769761 4.500727 8.587590 9.022418 2.310819 3.438972 8.300929 6.604064 6.199369 10.901573 11.249867 9.168932 4.239550 3.798693 3.684075 1.785510 1.800962 0.000000 6.737176 6.078405 6.451120 9.182825 8.405172 2.090100 5.430843 6.139057 3.878462 6.125124 6.102157 7.216009 7.673981 7.180046 3.435074 3.311066 7.140864 8.122824 8.088651 2.191579 8.733312 8.737343 1.096116 10.285101 8.492557 8.139213 5.524014 7.520607 7.000539 6.314553 4.364496 4.170226 6.328011 7.425418 9.014363 2.530420 8.744424 8.174742 9.791771 9.781302 8.158816 8.803109 0.000000 8.128933 6.879688 7.340527 2.133361 11.371035 9.517454 6.640580 5.190165 7.672157 7.264227 5.123285 4.223273 9.111410 10.364296 8.105223 8.468284 4.092336 2.873150 2.773904 9.208994 11.317285 12.752057 9.830430 1.107615 9.445130 8.722554 6.117965 4.759776 10.863385 10.172928 7.767312 8.451844 7.675308 4.519451 2.381883 9.733974 10.354417 11.620393 12.101500 13.465563 13.110462 12.927234 10.764008 0.000000 8.526979 6.836817 7.814122 2.133567 11.987579 9.126790 6.646856 5.194273 7.402564 7.600538 5.126183 4.227872 9.704359 10.830888 7.553234 8.253933 4.095519 2.875474 2.776441 8.503411 12.028590 13.287993 9.218274 1.107587 10.099628 9.467446 6.121942 4.763280 11.213035 10.539544 7.158763 8.443744 7.750683 4.522621 2.381408 8.869495 11.145374 12.225079 12.911033 14.102442 13.540830 13.406217 10.065109 1.809310 0.000000 9.394118 8.068284 8.324200 2.048289 12.573751 9.957594 7.650679 6.120246 8.429074 8.366130 5.716546 5.367777 10.411116 11.543964 8.787850 9.074567 4.432143 3.961114 3.328163 9.705124 12.412522 13.942059 10.227639 1.099905 10.866297 9.995084 6.590206 6.064510 12.069390 11.209879 8.548022 9.081418 8.939697 4.490206 3.682094 10.176750 11.450972 12.586332 13.225739 14.679797 14.194059 14.183263 11.052737 1.805036 1.804945 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N2O4</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="1.713497"
                                 y3="-0.851046"
                                 z3="1.220473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.322747"
                                 y3="0.364922"
                                 z3="2.205168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.855564"
                                 y3="-1.09189"
                                 z3="-0.9348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.520413"
                                 y3="-1.517676"
                                 z3="-1.012292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.168801"
                                 y3="-1.612115"
                                 z3="-0.117764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.803039"
                                 y3="3.302965"
                                 z3="-1.514919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.336964"
                                 y3="0.342501"
                                 z3="0.740033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.72742"
                                 y3="-0.153961"
                                 z3="0.294169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.052057"
                                 y3="1.771546"
                                 z3="0.203909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.771661"
                                 y3="-0.617091"
                                 z3="0.215213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.10688"
                                 y3="-0.131537"
                                 z3="-1.073676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.642419"
                                 y3="-0.645266"
                                 z3="1.249609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.907233"
                                 y3="-1.679433"
                                 z3="0.855219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.026438"
                                 y3="-0.774598"
                                 z3="0.30513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.475776"
                                 y3="2.876131"
                                 z3="0.984041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.578383"
                                 y3="2.04038"
                                 z3="-1.037106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.371421"
                                 y3="-0.593846"
                                 z3="-1.473019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.920847"
                                 y3="-1.108152"
                                 z3="0.862165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.285382"
                                 y3="-1.083781"
                                 z3="-0.505629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.258714"
                                 y3="4.182779"
                                 z3="0.501639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.010778"
                                 y3="-2.166376"
                                 z3="-1.479836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.483875"
                                 y3="-0.968017"
                                 z3="0.073598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.383405"
                                 y3="4.350161"
                                 z3="-0.747825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.498446"
                                 y3="-2.035873"
                                 z3="-0.053493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.211378"
                                 y3="-2.165411"
                                 z3="1.793434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.590794"
                                 y3="-2.433131"
                                 z3="0.114797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.413894"
                                 y3="0.240364"
                                 z3="-1.83404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.347083"
                                 y3="-0.656436"
                                 z3="2.301521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.356801"
                                 y3="-0.089697"
                                 z3="1.106484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.623217"
                                 y3="-0.144241"
                                 z3="-0.52366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.954943"
                                 y3="2.691608"
                                 z3="1.949779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.924993"
                                 y3="1.227652"
                                 z3="-1.685124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.609942"
                                 y3="0.181418"
                                 z3="2.495709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.674069"
                                 y3="-0.584858"
                                 z3="-2.524291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.609767"
                                 y3="-1.479929"
                                 z3="1.626657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.576709"
                                 y3="5.057333"
                                 z3="1.078324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.034558"
                                 y3="-2.670188"
                                 z3="-1.581224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.073484"
                                 y3="-1.38353"
                                 z3="-2.276143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.799755"
                                 y3="-2.915849"
                                 z3="-1.668747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.284285"
                                 y3="-1.696265"
                                 z3="-0.149691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.64225"
                                 y3="-0.074492"
                                 z3="-0.580485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.59831"
                                 y3="-0.651102"
                                 z3="1.12511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.574515"
                                 y3="5.349307"
                                 z3="-1.156058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.110225"
                                 y3="-2.928108"
                                 z3="0.47567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.786719"
                                 y3="-1.263247"
                                 z3="0.685895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.373641"
                                 y3="-2.315036"
                                 z3="-0.658384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a33" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C18H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3230258 0.1236303 0.1026820</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= 17766 NPrTT= 90670 LenC2= 14646 LenP2D= 45077.</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= 284 RedAO= T EigKep= 5.96D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46.</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">-1107.65958890075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.77774654834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118157647591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.85074689743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073000349093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.22320113956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.627545757874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.98899864407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.765797504514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.03773085516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048732211090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04226317850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004532323338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04243200719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168828697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04246346916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031461971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04247809722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014628053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269857381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220476596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269878174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269892666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269920875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269925489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269925590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269925617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269925626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.04269925624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1108.04269926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102712198687e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.632988958704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.398422762079e+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">Keep J ints in memory in canonical form, NReq=830769595.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264490 IEndB=      264490 NGot=   939524096 MDV=   120328922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328922 LenY=   120247825</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523348 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="9">Keep J ints in memory in canonical form, NReq=830518746.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.67D+02 9.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.59D+02 2.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 8.97D-01 7.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.86D-04 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.11D-07 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 8.70D-12 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.11D-15 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 660 with 141 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 223.47 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">268.927 24.327 210.119 -6.120 -3.057 191.378</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">394.615 43.242 345.906 -19.229 -3.344 427.527</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">PT5072.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T21:18:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.82766 -18.78985 -18.77980 -18.77054 -14.00081 -13.99997 -10.04538 -9.99687 -9.96440 -9.96105 -9.94909 -9.93689 -9.93624 -9.93403 -9.93170 -9.92217 -9.91877 -9.91795 -9.91512 -9.91227 -9.90289 -9.90281 -9.90154 -9.89840 -1.02828 -0.96527 -0.95482 -0.94317 -0.86445 -0.84519 -0.77739 -0.74551 -0.71730 -0.70375 -0.68866 -0.67500 -0.65353 -0.64281 -0.62855 -0.60588 -0.57593 -0.56124 -0.54995 -0.54083 -0.52694 -0.51127 -0.49425 -0.47879 -0.47319 -0.44790 -0.44117 -0.43800 -0.43027 -0.42638 -0.42100 -0.41662 -0.41053 -0.41038 -0.40090 -0.39534 -0.39208 -0.37992 -0.37442 -0.36549 -0.35658 -0.35475 -0.35213 -0.35146 -0.33853 -0.33586 -0.33214 -0.32980 -0.32843 -0.32575 -0.31662 -0.30792 -0.30526 -0.27838 -0.27623 -0.27146 -0.25878 -0.25292 -0.24348 -0.22810 -0.22178 -0.20078 -0.18898 -0.17041</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.07106 -0.05773 -0.05459 -0.03225 -0.02309 0.01936 0.04650 0.06201 0.06846 0.08328 0.09148 0.09298 0.09741 0.10246 0.10299 0.10528 0.10737 0.11180 0.12290 0.12710 0.13476 0.13761 0.14436 0.14642 0.14917 0.15540 0.15906 0.16380 0.16959 0.16981 0.17182 0.17425 0.18129 0.18611 0.18867 0.19069 0.19949 0.20004 0.20724 0.20878 0.21447 0.22103 0.22640 0.23255 0.23461 0.24366 0.24442 0.24789 0.25505 0.26368 0.27094 0.27962 0.28809 0.29170 0.29692 0.29956 0.30484 0.30917 0.31805 0.32401 0.33020 0.33226 0.33809 0.34000 0.34155 0.34845 0.34958 0.35604 0.36506 0.36595 0.37387 0.37716 0.37952 0.38412 0.39019 0.39676 0.39865 0.40170 0.40638 0.41623 0.42057 0.42697 0.43222 0.43576 0.44337 0.44976 0.46032 0.46888 0.47494 0.48403 0.49155 0.49902 0.50138 0.52428 0.53079 0.55325 0.56141 0.56282 0.59045 0.59826 0.60411 0.61156 0.62598 0.63076 0.64105 0.65459 0.66577 0.66962 0.67476 0.68422 0.70018 0.71855 0.73543 0.74048 0.76216 0.77418 0.78842 0.79342 0.80151 0.83199 0.83699 0.84744 0.85923 0.86561 0.87445 0.88727 0.89735 0.90202 0.91507 0.92561 0.93529 0.93840 0.95088 0.97123 0.97975 0.98762 1.00613 1.00988 1.02390 1.03339 1.04027 1.05626 1.05942 1.06434 1.08329 1.08475 1.09844 1.10435 1.11557 1.12186 1.12487 1.16044 1.17784 1.20076 1.20775 1.21545 1.23908 1.24884 1.25475 1.30562 1.32241 1.33761 1.38992 1.39905 1.42578 1.46189 1.50011 1.52954 1.71890 1.72280 1.79517 1.84178 22.27984 22.38067 22.46297 22.47876 22.51360 22.51909 22.53769 22.56703 22.58484 22.58548 22.58927 22.61648 22.64482 22.66638 22.68375 22.73099 22.73554 22.79694 31.50764 31.53198 41.48973 41.54488 41.56298 41.58437</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.305209 -0.478905 -0.219633 -0.265808 -0.098048 -0.003531 -0.142775 0.395569 0.408846 0.199562 -0.308927 -0.400984 -0.283000 -0.351847 -0.303469 -0.494936 -0.366859 -0.350423 0.322213 -0.180560 -0.614995 -0.615690 -0.357512 -0.537908 0.241847 0.240812 0.245092 0.284034 0.222074 0.224611 0.285236 0.278213 0.377484 0.251024 0.238923 0.229656 0.230259 0.199848 0.227036 0.225977 0.196583 0.227227 0.242718 0.220890 0.220655 0.244630</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N 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="24">-0.305209 -0.101420 -0.219633 -0.265808 -0.098048 -0.003531 -0.142775 0.395569 0.408846 0.199562 -0.063834 -0.116950 0.199659 0.094838 -0.018233 -0.216723 -0.115836 -0.111500 0.322213 0.049096 0.042147 0.034096 -0.114795 0.148267</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">3.88380333e-01 -2.87432540e-01 1.30811911e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68926549e+02 2.43273622e+01 2.10118539e+02 -6.11994718e+00 -3.05677084e+00 1.91378242e+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">-7.4378 -4.6460 -0.0009 -0.0006 -0.0004 2.3379 13.3899 18.9034 23.6630</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">13.0327 18.8357 23.5701 29.5458 37.7176 50.5836 54.4395 78.4351 93.8587 107.1255 133.1215 158.0748 180.2132 187.3650 211.9131 213.6645 221.4530 239.5064 254.1058 267.7893 285.9454 303.6269 323.5075 350.1605 353.0271 362.4959 374.4820 396.2213 404.6997 414.4291 417.6517 455.2226 480.4922 494.4955 533.3358 548.6382 575.3372 609.5081 630.4765 646.5071 694.8774 723.3718 728.0977 735.5896 767.5652 798.2803 808.2513 817.8255 819.4123 827.9114 858.2996 900.2556 938.8639 941.5078 953.0572 960.9765 970.9144 988.6676 994.8832 998.7160 1005.6438 1021.1324 1029.6107 1032.1263 1040.8175 1063.2905 1070.2590 1090.6973 1108.5450 1113.7399 1116.7948 1135.8215 1140.2162 1154.8099 1159.6977 1175.2508 1183.8931 1186.7981 1206.6314 1231.4921 1256.3527 1271.9989 1298.2614 1300.6431 1306.0018 1321.1520 1333.3105 1337.3463 1376.3907 1377.8042 1405.2022 1414.7983 1423.9945 1436.8032 1442.5432 1451.9573 1456.6205 1462.3842 1467.2687 1470.9956 1473.0458 1476.5624 1480.8843 1487.9870 1497.9940 1551.9617 1577.0480 1584.9086 1620.6274 1646.6429 2867.3328 2876.0675 2895.7368 2958.3982 3022.8898 3032.4566 3044.9326 3045.4686 3050.7560 3080.4432 3090.8319 3124.5764 3129.9638 3135.4807 3136.0011 3152.7758 3153.7435 3154.1444 3173.4338 3175.2119 3182.6764 3515.2756</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.8906 4.2432 3.6971 3.0806 4.0751 5.1330 3.8435 4.4594 3.1644 3.5260 5.9227 4.1625 3.1602 3.9467 1.8236 1.9566 1.5722 1.2492 1.9394 3.2252 3.7129 4.8696 4.6751 2.8113 4.8316 4.2228 2.1056 3.3870 1.8007 3.0054 2.4987 3.6594 3.9161 3.9625 2.9335 7.9727 5.6843 7.8698 7.1721 7.1056 5.5483 2.7013 3.4916 3.0402 3.9845 1.6356 3.0500 1.8710 1.2702 2.0858 3.1509 5.7236 1.3456 3.2738 1.5242 1.7091 1.3975 8.3803 1.4073 4.4142 2.8106 5.6012 2.9550 2.1683 1.6936 2.0322 2.2088 1.3147 1.7156 1.2607 1.6910 2.7875 1.6007 2.0451 1.3860 1.6737 1.5808 1.6890 1.6261 3.2649 1.5878 2.3804 1.2229 1.2870 10.9343 1.3997 1.4613 1.2922 1.8601 2.3588 2.0370 4.0160 1.1401 1.1712 1.1241 1.1160 1.9437 1.0487 1.0500 1.0608 1.0772 1.0581 1.0822 1.0542 2.3536 5.6509 5.7910 7.3421 6.4270 10.6994 1.0556 1.0575 1.0680 1.0330 1.0746 1.0747 1.0781 1.1038 1.0705 1.1008 1.1005 1.0993 1.0876 1.0920 1.1082 1.0877 1.0885 1.0929 1.0965 1.0981 1.0945 1.0647</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0005 0.0009 0.0012 0.0016 0.0034 0.0077 0.0067 0.0162 0.0164 0.0238 0.0618 0.0613 0.0605 0.0816 0.0482 0.0526 0.0454 0.0422 0.0738 0.1363 0.1789 0.2645 0.2883 0.2031 0.3548 0.3269 0.1740 0.3133 0.1738 0.3041 0.2568 0.4468 0.5327 0.5709 0.4916 1.4139 1.1086 1.7225 1.6797 1.7498 1.5784 0.8328 1.0906 0.9692 1.3831 0.6141 1.1739 0.7373 0.5025 0.8423 1.3676 2.7331 0.6988 1.7098 0.8157 0.9299 0.7762 4.8263 0.8207 2.5941 1.6747 3.4411 1.8456 1.3609 1.0809 1.3537 1.4907 0.9215 1.2421 0.9214 1.2427 2.1188 1.2261 1.6069 1.0983 1.3621 1.3054 1.4017 1.3949 2.9173 1.4766 2.2692 1.2144 1.2828 10.9882 1.4394 1.5305 1.3616 2.0763 2.6382 2.3698 4.7363 1.3621 1.4245 1.3782 1.3862 2.4298 1.3213 1.3318 1.3524 1.3772 1.3592 1.3983 1.3753 3.1118 8.0192 8.4858 10.8662 9.9454 17.0926 5.1135 5.1536 5.2762 5.3266 5.7853 5.8227 5.8892 6.0319 5.8699 6.1545 6.1943 6.3233 6.2778 6.3253 6.4214 6.3700 6.3786 6.4062 6.5062 6.5226 6.5323 7.7520</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">1.9443 0.2739 0.3700 0.4138 1.5713 0.3353 2.7590 1.1394 0.3904 5.7391 1.6246 1.0819 3.4369 2.8146 0.5677 0.2532 1.0077 0.0867 3.2512 8.1946 10.8626 5.4279 31.1144 12.7768 6.3462 18.6045 23.9206 1.9487 59.6844 0.4144 5.3520 20.3324 5.8126 1.3891 27.1746 21.2868 15.8464 5.5830 1.5905 18.2564 1.6792 27.9373 5.9423 6.5119 6.3410 30.0834 21.6992 30.6960 0.8883 53.4776 39.8104 7.6740 5.6327 114.3870 17.0167 22.4981 4.4074 32.9483 0.4614 20.5586 24.1626 40.0614 5.1949 36.2467 38.4965 4.2301 56.4213 12.2811 22.8992 0.1936 101.4474 241.5815 51.4335 44.7784 11.1257 46.8618 25.7710 20.5951 2.3656 160.4301 8.8449 16.1679 0.9963 0.4123 0.2138 12.1566 56.2899 13.5290 5.0678 36.8791 28.4793 4.5987 1.9663 12.2884 1.0464 6.5913 32.4084 12.8832 13.2937 7.1730 64.3588 32.4038 14.8701 10.9942 112.8718 7.4964 2.3005 10.4487 78.7186 79.3569 82.0703 115.5321 104.4835 73.8665 43.7373 39.2307 21.1689 49.4402 22.9290 30.1586 42.9319 27.6583 14.5508 5.6087 11.6952 11.5016 8.8421 19.7402 5.7374 12.5150 4.6213 67.6840</array>
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                        z3="-1.472228"/>
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                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
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                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
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                  <bond atomRefs2="a9 a15" order="S"/>
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                  <bond atomRefs2="a11 a27" order="S"/>
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                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
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                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O4/c1-20(2)11-12-24-17(21)18(22,15-5-4-10-19-13-15)14-6-8-16(23-3)9-7-14/h4-10,13,22H,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,24,20,15,11,12,17,18,23,14,13,16,8,9,19,10,7,6,5,3,2,4,1/E:(1,2)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:46OOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s1s3s7;s8;s8;s1;s5s13;s9;s6s9;s11;s12;s4s17s18;s15;s5;s5;s6s20;s4;s13;s13;s11;s12;s14;s14;s15;s16;s2;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
